2-[5-(1-{[1-(3-methylphenyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}ethyl)-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase ID: 316090
• Molecular Formular: C14H17N7OS
• Molecular Mass: 331.39608
• Monoisotopic Mass: 331.1215292
• SMILES: c1(n(nnn1)c1cc(ccc1)C)SC(c1n(ncn1)CCO)C
• Canonical SMILES: OCCn1ncnc1C(Sc1nnnn1c1cccc(c1)C)C
• InChI: InChI=1S/C14H17N7OS/c1-10-4-3-5-12(8-10)21-14(17-18-19-21)23-11(2)13-15-9-16-20(13)6-7-22/h3-5,8-9,11,22H,6-7H2,1-2H3
• InChIKey: HTWLHPFIJFJVSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(1-{[1-(3-methylphenyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}ethyl)-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[5-(1-{[1-(3-methylphenyl)-1,2,3,4-tetrazol-5-yl]sulfanyl}ethyl)-1,2,4-triazol-1-yl]ethanol
• Synonyms: 2-[5-(1-{[1-(3-methylphenyl)-1H-tetrazol-5-yl]thio}ethyl)-1H-1,2,4-triazol-1-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.382051
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.94282
• LogD (pH = 7.4): 1.9428664
• Log P: 1.942867
• Molar Refractivity: 103.2172 cm^3
• Polarizability: 33.950912 Å^3
• Polar Surface Area: 94.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.93
• LOG S: -3.27
• Polar Surface Area: 94.54 Å^2
• Rotatable Bonds: 6