4-[(5-phenyl-1H-1,2,4-triazol-3-yl)amino]-2-prop-2-enoxybenzonitrile

C18H15N5O — CID 175334129

IUPAC4-[(5-phenyl-1H-1,2,4-triazol-3-yl)amino]-2-prop-2-enoxybenzonitrile
SMILESC=CCOc1cc(Nc2n[nH]c(-c3ccccc3)n2)ccc1C#N
InChIInChI=1S/C18H15N5O/c1-2-10-24-16-11-15(9-8-14(16)12-19)20-18-21-17(22-23-18)13-6-4-3-5-7-13/h2-9,11H,1,10H2,(H2,20,21,22,23)
InChIKeyWPVVELCORUABMP-UHFFFAOYSA-N
MW317.35 g/mol
LogP3.65
Rot. Bonds6

About 4-[(5-phenyl-1H-1,2,4-triazol-3-yl)amino]-2-prop-2-enoxybenzonitrile

4-[(5-phenyl-1H-1,2,4-triazol-3-yl)amino]-2-prop-2-enoxybenzonitrile (PubChem CID 175334129) has the molecular formula C18H15N5O and a molecular weight of 317.35 g/mol. Its IUPAC name is 4-[(5-phenyl-1H-1,2,4-triazol-3-yl)amino]-2-prop-2-enoxybenzonitrile.

Molecular Properties

Compound Name4-[(5-phenyl-1H-1,2,4-triazol-3-yl)amino]-2-prop-2-enoxybenzonitrile
PubChem CID175334129
Molecular FormulaC18H15N5O
Molecular Weight317.35 g/mol
Exact Mass317.13
IUPAC Name4-[(5-phenyl-1H-1,2,4-triazol-3-yl)amino]-2-prop-2-enoxybenzonitrile
SMILESC=CCOc1cc(Nc2n[nH]c(-c3ccccc3)n2)ccc1C#N
InChIInChI=1S/C18H15N5O/c1-2-10-24-16-11-15(9-8-14(16)12-19)20-18-21-17(22-23-18)13-6-4-3-5-7-13/h2-9,11H,1,10H2,(H2,20,21,22,23)
InChIKeyWPVVELCORUABMP-UHFFFAOYSA-N
XLogP3.65
TPSA86.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[(5-phenyl-1H-1,2,4-triazol-3-yl)amino]-2-prop-2-enoxybenzonitrile 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

N-(3-methoxy-4-pyrrolidin-3-ylphenyl)-5-phenyl-1H-1,2,4-triazol-3-amine
CID 134589301
2-(3-methylbut-2-enoxy)-4-(quinazolin-4-ylamino)benzonitrile
CID 59474950
N-(5-phenyl-1H-1,2,4-triazol-3-yl)hydroxylamine
CID 50915409
4-[[5-(3-chlorophenyl)-1H-1,2,4-triazol-3-yl]amino]benzoic acid
CID 71563760
4-[[4-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile
CID 57398312
6-(4-cyano-3-phenylmethoxyanilino)pyridine-3-carboxamide
CID 10291190
4-(3-cyano-4-prop-2-enoxyphenyl)-1,3-thiazole-2-carboxylic acid
CID 175843958
4-[(1-phenyl-1,2,4-triazol-3-yl)amino]-2-propan-2-yloxybenzonitrile
CID 134589185
5-(3-butoxyphenyl)-N-(4-chlorophenyl)-1H-1,2,4-triazol-3-amine
CID 17128189
2,3-bis(prop-2-enoxy)benzonitrile
CID 118571042
N-(2,2-dimethylpropyl)-5-phenyl-1H-1,2,4-triazol-3-amine
CID 20786175
4-[[5-[2-(3,5-dimethoxyanilino)-3-pyridinyl]-1H-1,2,4-triazol-3-yl]amino]benzonitrile
CID 11281386

Frequently Asked Questions

What is the IUPAC name of 4-[(5-phenyl-1H-1,2,4-triazol-3-yl)amino]-2-prop-2-enoxybenzonitrile?
The IUPAC name of 4-[(5-phenyl-1H-1,2,4-triazol-3-yl)amino]-2-prop-2-enoxybenzonitrile (CID 175334129) is 4-[(5-phenyl-1H-1,2,4-triazol-3-yl)amino]-2-prop-2-enoxybenzonitrile.
What is the SMILES notation for 4-[(5-phenyl-1H-1,2,4-triazol-3-yl)amino]-2-prop-2-enoxybenzonitrile?
The canonical SMILES for 4-[(5-phenyl-1H-1,2,4-triazol-3-yl)amino]-2-prop-2-enoxybenzonitrile is C=CCOc1cc(Nc2n[nH]c(-c3ccccc3)n2)ccc1C#N.
What is the InChIKey of 4-[(5-phenyl-1H-1,2,4-triazol-3-yl)amino]-2-prop-2-enoxybenzonitrile?
The InChIKey is WPVVELCORUABMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O/c1-2-10-24-16-11-15(9-8-14(16)12-19)20-18-21-17(22-23-18)13-6-4-3-5-7-13/h2-9,11H,1,10H2,(H2,20,21,22,23).
What are the key properties of 4-[(5-phenyl-1H-1,2,4-triazol-3-yl)amino]-2-prop-2-enoxybenzonitrile?
4-[(5-phenyl-1H-1,2,4-triazol-3-yl)amino]-2-prop-2-enoxybenzonitrile has a molecular weight of 317.35 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-phenyl-1H-1,2,4-triazol-3-yl)amino]-2-prop-2-enoxybenzonitrile is sourced from PubChem (CID 175334129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).