methyl({[4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]methyl})amine

• ChemBase ID: 117067
• Molecular Formular: C11H14N4
• Molecular Mass: 202.25566
• Monoisotopic Mass: 202.12184647
• SMILES: n1(c(nnc1)CNC)c1ccc(cc1)C
• Canonical SMILES: CNCc1nncn1c1ccc(cc1)C
• InChI: InChI=1S/C11H14N4/c1-9-3-5-10(6-4-9)15-8-13-14-11(15)7-12-2/h3-6,8,12H,7H2,1-2H3
• InChIKey: MUHSAVYQDKXRLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107099
• PubChem CID: 52903790

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.033195
• LogD (pH = 7.4): -0.31065488
• Log P: 0.1966
• Molar Refractivity: 71.8388 cm^3
• Polarizability: 23.51603 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.734

Product Information

• Purity: 95%
• Salt Data: 2 HCl