(dimethyl-4H-1,2,4-triazol-3-yl)(phenyl)methanamine

• ChemBase ID: 269301
• Molecular Formular: C11H14N4
• Molecular Mass: 202.25566
• Monoisotopic Mass: 202.12184647
• SMILES: c1(n(c(nn1)C)C)C(c1ccccc1)N
• Canonical SMILES: NC(c1nnc(n1C)C)c1ccccc1
• InChI: InChI=1S/C11H14N4/c1-8-13-14-11(15(8)2)10(12)9-6-4-3-5-7-9/h3-7,10H,12H2,1-2H3
• InChIKey: XKJFQIOMQDSJNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (dimethyl-4H-1,2,4-triazol-3-yl)(phenyl)methanamine
• IUPAC Traditional name: (dimethyl-1,2,4-triazol-3-yl)(phenyl)methanamine
• Synonyms: (4,5-dimethyl-4H-1,2,4-triazol-3-yl)(phenyl)methanamine

Database IDs

• MDL Number: MFCD14639062
• PubChem SID: 164325211
• PubChem CID: 50988978

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6459742
• LogD (pH = 7.4): -0.01289113
• Log P: 0.37642923
• Molar Refractivity: 60.7247 cm^3
• Polarizability: 22.743477 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.512

Product Information

• Purity: 95%