1-phenyl-3-(1H-1,2,4-triazol-1-yl)propan-1-amine

• ChemBase ID: 306925
• Molecular Formular: C11H14N4
• Molecular Mass: 202.25566
• Monoisotopic Mass: 202.12184647
• SMILES: n1cnn(c1)CCC(c1ccccc1)N
• Canonical SMILES: NC(c1ccccc1)CCn1cncn1
• InChI: InChI=1S/C11H14N4/c12-11(10-4-2-1-3-5-10)6-7-15-9-13-8-14-15/h1-5,8-9,11H,6-7,12H2
• InChIKey: IJAOJMXDYLVVDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-3-(1H-1,2,4-triazol-1-yl)propan-1-amine
• IUPAC Traditional name: 1-phenyl-3-(1,2,4-triazol-1-yl)propan-1-amine
• Synonyms: 1-phenyl-3-(1H-1,2,4-triazol-1-yl)propan-1-amine

Database IDs

• CAS Number: 883291-44-9
• MDL Number: MFCD06619308

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2440336
• LogD (pH = 7.4): -1.4808307
• Log P: 0.7618024
• Molar Refractivity: 71.2335 cm^3
• Polarizability: 22.81668 Å^3
• Polar Surface Area: 56.73 Å^2