1-(4-fluorophenyl)-5-{[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]methyl}-1H-1,2,4-triazole

• ChemBase ID: 722091
• Molecular Formular: C12H11FN6S
• Molecular Mass: 290.3193432
• Monoisotopic Mass: 290.0749936
• SMILES: n1c([nH]nc1C)SCc1n(ncn1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncnc1CSc1[nH]nc(n1)C
• InChI: InChI=1S/C12H11FN6S/c1-8-16-12(18-17-8)20-6-11-14-7-15-19(11)10-4-2-9(13)3-5-10/h2-5,7H,6H2,1H3,(H,16,17,18)
• InChIKey: NJYVFNSVLMLZLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-5-{[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]methyl}-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(4-fluorophenyl)-5-{[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1,2,4-triazole
• Synonyms: 1-(4-fluorophenyl)-5-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]methyl}-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.317197
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4575858
• LogD (pH = 7.4): 2.4101317
• Log P: 2.4582646
• Molar Refractivity: 77.6155 cm^3
• Polarizability: 28.417444 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.11
• LOG S: -3.12
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4