methyl({[2-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl})amine

• ChemBase ID: 101294
• Molecular Formular: C11H14N4
• Molecular Mass: 202.25566
• Monoisotopic Mass: 202.12184647
• SMILES: n1cnn(c1)Cc1c(CNC)cccc1
• Canonical SMILES: CNCc1ccccc1Cn1cncn1
• InChI: InChI=1S/C11H14N4/c1-12-6-10-4-2-3-5-11(10)7-15-9-13-8-14-15/h2-5,8-9,12H,6-7H2,1H3
• InChIKey: VHDVEBIJXKJALO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[2-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl})amine
• IUPAC Traditional name: methyl({[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl})amine
• Synonyms: N-methyl-2-(1H-1,2,4-triazol-1-ylmethyl)benzylamine

Database IDs

• CAS Number: 906352-64-5
• MDL Number: MFCD09025848
• PubChem SID: 162087523
• PubChem CID: 18525820

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1937397
• LogD (pH = 7.4): -1.2087247
• Log P: 0.99740815
• Molar Refractivity: 71.9961 cm^3
• Polarizability: 22.813345 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%