3-[1-(4-ethenylphenyl)-4-(4-methyl-2-oxopentyl)-5-oxo-1,2,4-triazol-3-yl]benzonitrile

C23H22N4O2 — CID 157459536

IUPAC3-[1-(4-ethenylphenyl)-4-(4-methyl-2-oxopentyl)-5-oxo-1,2,4-triazol-3-yl]benzonitrile
SMILESC=Cc1ccc(-n2nc(-c3cccc(C#N)c3)n(CC(=O)CC(C)C)c2=O)cc1
InChIInChI=1S/C23H22N4O2/c1-4-17-8-10-20(11-9-17)27-23(29)26(15-21(28)12-16(2)3)22(25-27)19-7-5-6-18(13-19)14-24/h4-11,13,16H,1,12,15H2,2-3H3
InChIKeyBTTKPWISYAUBKK-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.83
Rot. Bonds7

About 3-[1-(4-ethenylphenyl)-4-(4-methyl-2-oxopentyl)-5-oxo-1,2,4-triazol-3-yl]benzonitrile

3-[1-(4-ethenylphenyl)-4-(4-methyl-2-oxopentyl)-5-oxo-1,2,4-triazol-3-yl]benzonitrile (PubChem CID 157459536) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 3-[1-(4-ethenylphenyl)-4-(4-methyl-2-oxopentyl)-5-oxo-1,2,4-triazol-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[1-(4-ethenylphenyl)-4-(4-methyl-2-oxopentyl)-5-oxo-1,2,4-triazol-3-yl]benzonitrile
PubChem CID157459536
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC Name3-[1-(4-ethenylphenyl)-4-(4-methyl-2-oxopentyl)-5-oxo-1,2,4-triazol-3-yl]benzonitrile
SMILESC=Cc1ccc(-n2nc(-c3cccc(C#N)c3)n(CC(=O)CC(C)C)c2=O)cc1
InChIInChI=1S/C23H22N4O2/c1-4-17-8-10-20(11-9-17)27-23(29)26(15-21(28)12-16(2)3)22(25-27)19-7-5-6-18(13-19)14-24/h4-11,13,16H,1,12,15H2,2-3H3
InChIKeyBTTKPWISYAUBKK-UHFFFAOYSA-N
XLogP3.83
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[1-(4-ethenylphenyl)-4-(4-methyl-2-oxopentyl)-5-oxo-1,2,4-triazol-3-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(4-methyl-2-oxopentyl)-5-oxo-1-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-yl]benzonitrile
CID 161182578
5-(3-chlorophenyl)-4-(4,4-dimethyl-2-oxopentyl)-2-(5-ethenyl-2-pyridinyl)-1,2,4-triazol-3-one
CID 159182359
5-(3-chlorophenyl)-2-[5-(2-hydroxyethyl)-2-pyridinyl]-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one
CID 149019882
5-(4-fluoro-3-methoxyphenyl)-2-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one
CID 147891657
3-(3-cyanophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid
CID 63991922
3-[1-(3-cyanophenyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid
CID 65296368
3-(3-methylbutanoyl)benzonitrile
CID 58853951
dimethyl 3-(3-cyanophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387271
2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid
CID 10846907
2-(3-cyanophenyl)-5-methyl-3-propan-2-yloxyimidazole-4-carboxylic acid
CID 170162960
3-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxoprop-1-enyl]benzonitrile
CID 47824624
N-(3-cyanophenyl)-5-methyl-1-phenyl-N-propan-2-ylpyrazole-4-carboxamide
CID 60615240

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-ethenylphenyl)-4-(4-methyl-2-oxopentyl)-5-oxo-1,2,4-triazol-3-yl]benzonitrile?
The IUPAC name of 3-[1-(4-ethenylphenyl)-4-(4-methyl-2-oxopentyl)-5-oxo-1,2,4-triazol-3-yl]benzonitrile (CID 157459536) is 3-[1-(4-ethenylphenyl)-4-(4-methyl-2-oxopentyl)-5-oxo-1,2,4-triazol-3-yl]benzonitrile.
What is the SMILES notation for 3-[1-(4-ethenylphenyl)-4-(4-methyl-2-oxopentyl)-5-oxo-1,2,4-triazol-3-yl]benzonitrile?
The canonical SMILES for 3-[1-(4-ethenylphenyl)-4-(4-methyl-2-oxopentyl)-5-oxo-1,2,4-triazol-3-yl]benzonitrile is C=Cc1ccc(-n2nc(-c3cccc(C#N)c3)n(CC(=O)CC(C)C)c2=O)cc1.
What is the InChIKey of 3-[1-(4-ethenylphenyl)-4-(4-methyl-2-oxopentyl)-5-oxo-1,2,4-triazol-3-yl]benzonitrile?
The InChIKey is BTTKPWISYAUBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2/c1-4-17-8-10-20(11-9-17)27-23(29)26(15-21(28)12-16(2)3)22(25-27)19-7-5-6-18(13-19)14-24/h4-11,13,16H,1,12,15H2,2-3H3.
What are the key properties of 3-[1-(4-ethenylphenyl)-4-(4-methyl-2-oxopentyl)-5-oxo-1,2,4-triazol-3-yl]benzonitrile?
3-[1-(4-ethenylphenyl)-4-(4-methyl-2-oxopentyl)-5-oxo-1,2,4-triazol-3-yl]benzonitrile has a molecular weight of 386.46 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-ethenylphenyl)-4-(4-methyl-2-oxopentyl)-5-oxo-1,2,4-triazol-3-yl]benzonitrile is sourced from PubChem (CID 157459536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).