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

• ChemBase ID: 846465
• Molecular Formular: C17H16N6O2S
• Molecular Mass: 368.41294
• Monoisotopic Mass: 368.10554478
• SMILES: c1(nnn(c1)Cc1ccc(cc1)CO)c1oc(Sc2n(cnn2)C)cc1
• Canonical SMILES: OCc1ccc(cc1)Cn1nnc(c1)c1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C17H16N6O2S/c1-22-11-18-20-17(22)26-16-7-6-15(25-16)14-9-23(21-19-14)8-12-2-4-13(10-24)5-3-12/h2-7,9,11,24H,8,10H2,1H3
• InChIKey: QRIOSILOENAQEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.021488
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1776528
• LogD (pH = 7.4): 2.1777196
• Log P: 2.1777205
• Molar Refractivity: 111.3804 cm^3
• Polarizability: 38.274662 Å^3
• Polar Surface Area: 94.79 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: 1.53
• LOG S: -3.19
• Polar Surface Area: 94.79 Å^2
• Rotatable Bonds: 6