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

• ChemBase ID: 599943
• Molecular Formular: C16H15FN4O2S
• Molecular Mass: 346.3793032
• Monoisotopic Mass: 346.08997496
• SMILES: n1(c(nnc1CNC(=O)c1occc1)SCc1ccc(F)cc1)C
• Canonical SMILES: Fc1ccc(cc1)CSc1nnc(n1C)CNC(=O)c1ccco1
• InChI: InChI=1S/C16H15FN4O2S/c1-21-14(9-18-15(22)13-3-2-8-23-13)19-20-16(21)24-10-11-4-6-12(17)7-5-11/h2-8H,9-10H2,1H3,(H,18,22)
• InChIKey: OTEVUYGQDYURTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.85361
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1260378
• LogD (pH = 7.4): 2.1260664
• Log P: 2.126067
• Molar Refractivity: 91.5417 cm^3
• Polarizability: 33.417152 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.89
• LOG S: -5.37
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 6