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

• ChemBase ID: 258044
• Molecular Formular: C10H12N4
• Molecular Mass: 188.22908
• Monoisotopic Mass: 188.1061964
• SMILES: n1(nc(cn1)CNC)c1ccccc1
• Canonical SMILES: CNCc1cnn(n1)c1ccccc1
• InChI: InChI=1S/C10H12N4/c1-11-7-9-8-12-14(13-9)10-5-3-2-4-6-10/h2-6,8,11H,7H2,1H3
• InChIKey: ZFIAWHJXPQBSDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11169281
• PubChem SID: 164313954
• PubChem CID: 28774512

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4859165
• LogD (pH = 7.4): 0.26855946
• Log P: 0.8788
• Molar Refractivity: 66.3934 cm^3
• Polarizability: 21.730005 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.607

Product Information

• Purity: 95%