2-[4-(1-phenylethyl)-4H-1,2,4-triazol-3-yl]ethan-1-amine

• ChemBase ID: 703323
• Molecular Formular: C12H16N4
• Molecular Mass: 216.28224
• Monoisotopic Mass: 216.13749653
• SMILES: n1(c(nnc1)CCN)C(c1ccccc1)C
• Canonical SMILES: NCCc1nncn1C(c1ccccc1)C
• InChI: InChI=1S/C12H16N4/c1-10(11-5-3-2-4-6-11)16-9-14-15-12(16)7-8-13/h2-6,9-10H,7-8,13H2,1H3
• InChIKey: SCKSRWJAHQJRTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1-phenylethyl)-4H-1,2,4-triazol-3-yl]ethan-1-amine
• IUPAC Traditional name: 2-[4-(1-phenylethyl)-1,2,4-triazol-3-yl]ethanamine
• Synonyms: 2-[4-(1-phenylethyl)-4H-1,2,4-triazol-3-yl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2982097
• LogD (pH = 7.4): -1.400396
• Log P: 0.69499594
• Molar Refractivity: 65.6569 cm^3
• Polarizability: 24.591505 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.94
• LOG S: -0.57
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 4