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

• ChemBase ID: 310405
• Molecular Formular: C9H10N4
• Molecular Mass: 174.2025
• Monoisotopic Mass: 174.09054634
• SMILES: [nH]1c(nnc1CN)c1ccccc1
• Canonical SMILES: NCc1nnc([nH]1)c1ccccc1
• InChI: InChI=1S/C9H10N4/c10-6-8-11-9(13-12-8)7-4-2-1-3-5-7/h1-5H,6,10H2,(H,11,12,13)
• InChIKey: MMMFKWILXVDBHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-phenyl-4H-1,2,4-triazol-3-yl)methanamine
• IUPAC Traditional name: (5-phenyl-4H-1,2,4-triazol-3-yl)methanamine
• Synonyms: (5-phenyl-4H-1,2,4-triazol-3-yl)methanamine; 1-(5-phenyl-4H-1,2,4-triazol-3-yl)methanamine

Database IDs

• CAS Number: 805179-91-3
• MDL Number: MFCD08669764

CALCULATED PROPERTIES

• Acid pKa: 9.413209
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2438061
• LogD (pH = 7.4): -0.59852564
• Log P: -0.20478952
• Molar Refractivity: 62.131 cm^3
• Polarizability: 19.905512 Å^3
• Polar Surface Area: 67.59 Å^2

PROPERTIES

Product Information

• Purity: 98%