(4-phenylbutan-2-yl)[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]amine

• ChemBase ID: 866104
• Molecular Formular: C14H20N4S
• Molecular Mass: 276.4004
• Monoisotopic Mass: 276.14086766
• SMILES: n1c([nH]nc1)SCCNC(CCc1ccccc1)C
• Canonical SMILES: CC(CCc1ccccc1)NCCSc1ncn[nH]1
• InChI: InChI=1S/C14H20N4S/c1-12(7-8-13-5-3-2-4-6-13)15-9-10-19-14-16-11-17-18-14/h2-6,11-12,15H,7-10H2,1H3,(H,16,17,18)
• InChIKey: FIQOFWGSFCHGBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-phenylbutan-2-yl)[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]amine
• IUPAC Traditional name: (4-phenylbutan-2-yl)[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]amine
• Synonyms: (1-methyl-3-phenylpropyl)[2-(1H-1,2,4-triazol-5-ylthio)ethyl]amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.212399
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.13032115
• LogD (pH = 7.4): 1.2521769
• Log P: 1.4631734
• Molar Refractivity: 82.4667 cm^3
• Polarizability: 31.421703 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.0
• LOG S: -2.77
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 8