N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase ID: 356306
• Molecular Formular: C13H15N7O2S
• Molecular Mass: 333.3689
• Monoisotopic Mass: 333.10079376
• SMILES: c1([nH]cnn1)SCc1oc(C(=O)NCCc2ncnn2C)cc1
• Canonical SMILES: O=C(c1ccc(o1)CSc1nnc[nH]1)NCCc1ncnn1C
• InChI: InChI=1S/C13H15N7O2S/c1-20-11(15-8-18-20)4-5-14-12(21)10-3-2-9(22-10)6-23-13-16-7-17-19-13/h2-3,7-8H,4-6H2,1H3,(H,14,21)(H,16,17,19)
• InChIKey: UIDOZFYHSFQXTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC Traditional name: N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• Synonyms: N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.834159
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4983277
• LogD (pH = 7.4): -0.51195
• Log P: -0.4978642
• Molar Refractivity: 99.237 cm^3
• Polarizability: 31.577185 Å^3
• Polar Surface Area: 114.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.29
• LOG S: -1.84
• Polar Surface Area: 114.52 Å^2
• Rotatable Bonds: 7