(4-phenyl-4H-1,2,4-triazol-3-yl)methanamine

• ChemBase ID: 116995
• Molecular Formular: C9H10N4
• Molecular Mass: 174.2025
• Monoisotopic Mass: 174.09054634
• SMILES: n1(c(nnc1)CN)c1ccccc1
• Canonical SMILES: NCc1nncn1c1ccccc1
• InChI: InChI=1S/C9H10N4/c10-6-9-12-11-7-13(9)8-4-2-1-3-5-8/h1-5,7H,6,10H2
• InChIKey: CTECDWWQYWVAQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-phenyl-4H-1,2,4-triazol-3-yl)methanamine
• IUPAC Traditional name: (4-phenyl-1,2,4-triazol-3-yl)methanamine
• Synonyms: [(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]amine dihydrochloride; (4-phenyl-4H-1,2,4-triazol-3-yl)methylamine

Database IDs

• MDL Number: MFCD09940257
• PubChem SID: 162107089
• PubChem CID: 24701192

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.0200877
• LogD (pH = 7.4): -1.2787346
• Log P: -0.6789
• Molar Refractivity: 62.023 cm^3
• Polarizability: 19.906494 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Partition Coefficient: 0.911
• Hydrophobicity(logP): -0.393

Product Information

• Purity: 95%
• Salt Data: 2 HCl