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

• ChemBase ID: 92552
• Molecular Formular: C11H14N4
• Molecular Mass: 202.25566
• Monoisotopic Mass: 202.12184647
• SMILES: n1cncn1Cc1cc(ccc1)CNC
• Canonical SMILES: CNCc1cccc(c1)Cn1cncn1
• InChI: InChI=1S/C11H14N4/c1-12-6-10-3-2-4-11(5-10)7-15-9-13-8-14-15/h2-5,8-9,12H,6-7H2,1H3
• InChIKey: NALBKEBGCSWKQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl})amine
• IUPAC Traditional name: methyl({[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl})amine
• Synonyms: N-methyl-N-[3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]amine; N-Methyl-N-[3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]amine 97%

Database IDs

• CAS Number: 876316-32-4
• MDL Number: MFCD08435872
• PubChem SID: 162079250
• PubChem CID: 18525777

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1951263
• LogD (pH = 7.4): -1.2201315
• Log P: 0.99740815
• Molar Refractivity: 71.9961 cm^3
• Polarizability: 22.813116 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%