3-(4-{5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}-1H-1,2,3-triazol-1-yl)propane-1,2-diol

• ChemBase ID: 364667
• Molecular Formular: C12H14N6O3S
• Molecular Mass: 322.34296
• Monoisotopic Mass: 322.08480934
• SMILES: c1(nnn(c1)CC(O)CO)c1oc(Sc2n(cnn2)C)cc1
• Canonical SMILES: OCC(Cn1nnc(c1)c1ccc(o1)Sc1nncn1C)O
• InChI: InChI=1S/C12H14N6O3S/c1-17-7-13-15-12(17)22-11-3-2-10(21-11)9-5-18(16-14-9)4-8(20)6-19/h2-3,5,7-8,19-20H,4,6H2,1H3
• InChIKey: HSOBTTLNLFSTAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.855923
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.0999075
• LogD (pH = 7.4): -0.09984074
• Log P: -0.09983973
• Molar Refractivity: 92.2067 cm^3
• Polarizability: 31.228886 Å^3
• Polar Surface Area: 115.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.31
• LOG S: -2.6
• Polar Surface Area: 115.02 Å^2
• Rotatable Bonds: 6