1-{3-methyl-5-[4-(methylsulfanyl)phenyl]-1H-1,2,4-triazol-1-yl}butan-2-ol

• ChemBase ID: 460168
• Molecular Formular: C14H19N3OS
• Molecular Mass: 277.38516
• Monoisotopic Mass: 277.12488324
• SMILES: n1(c(nc(n1)C)c1ccc(SC)cc1)CC(O)CC
• Canonical SMILES: CCC(Cn1nc(nc1c1ccc(cc1)SC)C)O
• InChI: InChI=1S/C14H19N3OS/c1-4-12(18)9-17-14(15-10(2)16-17)11-5-7-13(19-3)8-6-11/h5-8,12,18H,4,9H2,1-3H3
• InChIKey: MUOXOGBUVFDSLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-methyl-5-[4-(methylsulfanyl)phenyl]-1H-1,2,4-triazol-1-yl}butan-2-ol
• IUPAC Traditional name: 1-{3-methyl-5-[4-(methylsulfanyl)phenyl]-1,2,4-triazol-1-yl}butan-2-ol
• Synonyms: 1-{3-methyl-5-[4-(methylthio)phenyl]-1H-1,2,4-triazol-1-yl}butan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.725914
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1057663
• LogD (pH = 7.4): 3.1058424
• Log P: 3.1058433
• Molar Refractivity: 101.8555 cm^3
• Polarizability: 31.07137 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.93
• LOG S: -3.73
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 5