4-(5-amino-3-methyl-1H-1,2,4-triazol-1-yl)benzonitrile

• ChemBase ID: 277454
• Molecular Formular: C10H9N5
• Molecular Mass: 199.21196
• Monoisotopic Mass: 199.08579531
• SMILES: c1(n(nc(n1)C)c1ccc(C#N)cc1)N
• Canonical SMILES: N#Cc1ccc(cc1)n1nc(nc1N)C
• InChI: InChI=1S/C10H9N5/c1-7-13-10(12)15(14-7)9-4-2-8(6-11)3-5-9/h2-5H,1H3,(H2,12,13,14)
• InChIKey: VAFTWFWGBQBSNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-amino-3-methyl-1H-1,2,4-triazol-1-yl)benzonitrile
• IUPAC Traditional name: 4-(5-amino-3-methyl-1,2,4-triazol-1-yl)benzonitrile
• Synonyms: 4-(5-amino-3-methyl-1H-1,2,4-triazol-1-yl)benzonitrile

Database IDs

• MDL Number: MFCD16845194
• PubChem SID: 164333364
• PubChem CID: 53621389

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5790495
• LogD (pH = 7.4): 1.5972137
• Log P: 1.5974505
• Molar Refractivity: 58.1135 cm^3
• Polarizability: 21.245543 Å^3
• Polar Surface Area: 80.52 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 270 - 272°C
• Hydrophobicity(logP): -0.075

Product Information

• Purity: 95%