Molecular formula
C20H18BrN5O2

SMILES
C=CCN1C=NN=C1C2=NC(=CC=C2)NC(=O)C3=C(C(=CC=C3)Br)OCC=C

Fragrance
Roasted	38.92%
Odorless	37.95%
Meaty	34.04%
Savory	29.81%
Cooked	29.11%
Burnt	26.54%
Fruity	24.09%
Grape	23.85%
Bitter	20.59%
Popcorn	19.12%

 

Flavor
Bitter	81.97%
Odorless	38.5%
Mild	21.57%
Bland	20.71%
Roasted	20.67%
Bread crust	20.52%
Nitrile	20.35%
Taco	20.0%
Roasted peanuts	19.91%
Sweet-like	19.5%

 

Odor impact est.
Odorless

XLogP3-AA
3.3

pKa est.
5.85 (weak acid)

Molecular weight
440.3 g/mol

Vapor pressure est.

• hPa @ 20°C
• hPa @ 25°C

Evaporation rate
Ultra slow

Boiling point est.
1262°C

Flash point

• 253.22 ˚C est.

• SCHEMBL20471890

3-bromo-2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-yl]benzamide is primarily a versatile synthetic intermediate. In pharmaceutical and medicinal chemistry, it can serve as a building block for lead diversification, thanks to its multi-heteroaryl core (pyridine and 1,2,4-triazole) and a reactive bromide that enables cross-coupling to install diverse substituents. In agrochemical research, it is commonly evaluated as a scaffold for elaboration into more complex bioactive compounds. In polymer science, coatings and adhesives, the allyl ether groups and aryl amide ring provide functionality for crosslinking or further functionalization, supporting use as a functional monomer or additive in formulated polymers. Additionally, it can act as a synthetic precursor in library generation and medicinal chemistry workflows, enabling rapid diversification via click or cross-coupling chemistry. Subject to local regulations and formulation limits, its use is typically confined to research and development settings.

gpt-5-nano

Solvent	Solubility (g/L)
ethanol	10.66
methanol	11.48
isopropanol	6.73
water	0.06
ethyl acetate	56.49
n-propanol	12.35
acetone	60.97
n-butanol	12.41
acetonitrile	34.05
DMF	80.2
toluene	22.85
isobutanol	9.55
1,4-dioxane	35.11
methyl acetate	48.45
THF	126.02
2-butanone	73.69
n-pentanol	15.68
sec-butanol	12.47
n-hexane	0.8
ethylene glycol	6.06
NMP	195.79
cyclohexane	1.56
DMSO	89.83
n-butyl acetate	21.38
n-octanol	6.51
chloroform	83.86
n-propyl acetate	29.14
acetic acid	51.35
dichloromethane	97.76
cyclohexanone	127.17
propylene glycol	8.52
isopropyl acetate	24.89
DMAc	224.71
2-ethoxyethanol	34.02
isopentanol	11.41
n-heptane	1.06
ethyl formate	35.42
1,2-dichloroethane	56.47
n-hexanol	11.82
2-methoxyethanol	45.5
isobutyl acetate	15.56
tetrachloromethane	8.27
n-pentyl acetate	19.01
transcutol	54.08
n-heptanol	8.43
ethylbenzene	8.88
MIBK	21.37
2-propoxyethanol	33.92
tert-butanol	7.27
MTBE	9.27
2-butoxyethanol	23.39
propionic acid	31.13
o-xylene	11.55
formic acid	22.66
diethyl ether	15.85
m-xylene	10.19
p-xylene	12.58
chlorobenzene	34.7
dimethyl carbonate	40.0
n-octane	0.59
formamide	32.65
cyclopentanone	139.54
2-pentanone	51.79
anisole	17.83
cyclopentyl methyl ether	33.84
gamma-butyrolactone	123.76
1-methoxy-2-propanol	31.24
pyridine	80.04
3-pentanone	52.5
furfural	103.87
n-dodecane	0.7
diethylene glycol	29.45
diisopropyl ether	3.42
tert-amyl alcohol	11.54
acetylacetone	67.67
n-hexadecane	0.79
acetophenone	34.0
methyl propionate	58.39
isopentyl acetate	17.0
trichloroethylene	123.32
n-nonanol	7.49
cyclohexanol	23.04
benzyl alcohol	30.73
2-ethylhexanol	9.87
isooctanol	7.53
dipropyl ether	11.03
1,2-dichlorobenzene	26.05
ethyl lactate	24.44
propylene carbonate	66.07
n-methylformamide	38.48
2-pentanol	8.85
n-pentane	0.82
1-propoxy-2-propanol	24.27
1-methoxy-2-propyl acetate	32.38
2-(2-methoxypropoxy) propanol	28.32
mesitylene	4.64
ε-caprolactone	91.62
p-cymene	5.92
epichlorohydrin	120.94
1,1,1-trichloroethane	36.46
2-aminoethanol	10.42
morpholine-4-carbaldehyde	92.19
sulfolane	152.18
2,2,4-trimethylpentane	0.69
2-methyltetrahydrofuran	60.31
n-hexyl acetate	17.68
isooctane	0.28
2-(2-butoxyethoxy)ethanol	30.49
sec-butyl acetate	18.89
tert-butyl acetate	17.76
decalin	1.05
glycerin	19.03
diglyme	48.45
acrylic acid	37.85
isopropyl myristate	8.9
n-butyric acid	40.33
acetyl acetate	39.63
di(2-ethylhexyl) phthalate	15.73
ethyl propionate	30.69
nitromethane	90.41
1,2-diethoxyethane	20.86
benzonitrile	37.02
trioctyl phosphate	10.52
1-bromopropane	26.22
gamma-valerolactone	151.28
n-decanol	6.41
triethyl phosphate	15.32
4-methyl-2-pentanol	5.46
propionitrile	28.19
vinylene carbonate	62.34
1,1,2-trichlorotrifluoroethane	103.07
DMS	29.05
cumene	5.69
2-octanol	5.51
2-hexanone	35.74
octyl acetate	13.27
limonene	7.88
1,2-dimethoxyethane	46.48
ethyl orthosilicate	12.84
tributyl phosphate	12.9
diacetone alcohol	28.68
N,N-dimethylaniline	14.83
acrylonitrile	40.18
aniline	35.19
1,3-propanediol	16.27
bromobenzene	31.99
dibromomethane	55.26
1,1,2,2-tetrachloroethane	82.41
2-methyl-cyclohexyl acetate	18.27
tetrabutyl urea	19.79
diisobutyl methanol	4.96
2-phenylethanol	23.58
styrene	11.42
dioctyl adipate	17.55
dimethyl sulfate	61.8
ethyl butyrate	21.63
methyl lactate	42.38
butyl lactate	21.38
diethyl carbonate	16.67
propanediol butyl ether	19.5
triethyl orthoformate	16.5
p-tert-butyltoluene	4.85
methyl 4-tert-butylbenzoate	23.4
morpholine	52.89
tert-butylamine	3.91
n-dodecanol	5.27
dimethoxymethane	51.31
ethylene carbonate	49.63
cyrene	49.91
2-ethoxyethyl acetate	31.65
2-ethylhexyl acetate	15.07
1,2,4-trichlorobenzene	38.43
4-methylpyridine	66.44
dibutyl ether	8.27
2,6-dimethyl-4-heptanol	4.96
DEF	67.38
dimethyl isosorbide	45.1
tetrachloroethylene	50.99
eugenol	28.2
triacetin	28.15
span 80	24.2
1,4-butanediol	10.81
1,1-dichloroethane	42.97
2-methyl-1-pentanol	16.4
methyl formate	36.86
2-methyl-1-butanol	13.91
n-decane	0.97
butyronitrile	26.57
3,7-dimethyl-1-octanol	7.03
1-chlorooctane	4.8
1-chlorotetradecane	2.59
n-nonane	0.79
undecane	0.81
tert-butylcyclohexane	0.74
cyclooctane	0.56
cyclopentanol	29.51
tetrahydropyran	37.6
tert-amyl methyl ether	12.74
2,5,8-trioxanonane	40.82
1-hexene	5.43
2-isopropoxyethanol	24.26
2,2,2-trifluoroethanol	27.88
methyl butyrate	38.83

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