methyl[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]amine

• ChemBase ID: 117066
• Molecular Formular: C10H12N4
• Molecular Mass: 188.22908
• Monoisotopic Mass: 188.1061964
• SMILES: n1(c(nnc1)CNC)c1ccccc1
• Canonical SMILES: CNCc1nncn1c1ccccc1
• InChI: InChI=1S/C10H12N4/c1-11-7-10-13-12-8-14(10)9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3
• InChIKey: QYQBLIKJTXVTGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107101
• PubChem CID: 52371544

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5003953
• LogD (pH = 7.4): -0.7778551
• Log P: -0.2706
• Molar Refractivity: 66.7976 cm^3
• Polarizability: 21.751787 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.436

Product Information

• Purity: 95%
• Salt Data: 2 HCl