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

• ChemBase ID: 116993
• Molecular Formular: C10H12N4
• Molecular Mass: 188.22908
• Monoisotopic Mass: 188.1061964
• SMILES: n1(c(nnc1C)CN)c1ccccc1
• Canonical SMILES: NCc1nnc(n1c1ccccc1)C
• InChI: InChI=1S/C10H12N4/c1-8-12-13-10(7-11)14(8)9-5-3-2-4-6-9/h2-6H,7,11H2,1H3
• InChIKey: AZFWKUOJYAZVIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methyl-4-phenyl-4H-1,2,4-triazol-3-yl)methanamine
• IUPAC Traditional name: (5-methyl-4-phenyl-1,2,4-triazol-3-yl)methanamine
• Synonyms: [(5-methyl-4-phenyl-4H-1,2,4-triazol-3-yl)methyl]amine dihydrochloride

Database IDs

• PubChem SID: 162107087
• PubChem CID: 52172326

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.784663
• LogD (pH = 7.4): -1.0352314
• Log P: -0.3961
• Molar Refractivity: 66.4637 cm^3
• Polarizability: 21.672298 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.243

Product Information

• Purity: 95+%
• Salt Data: 2 HCl