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

• ChemBase ID: 681041
• Molecular Formular: C14H20N4OS2
• Molecular Mass: 324.4648
• Monoisotopic Mass: 324.10785328
• SMILES: n1(c(nnc1CCNC(=O)c1sccc1)SCC(C)C)C
• Canonical SMILES: CC(CSc1nnc(n1C)CCNC(=O)c1cccs1)C
• InChI: InChI=1S/C14H20N4OS2/c1-10(2)9-21-14-17-16-12(18(14)3)6-7-15-13(19)11-5-4-8-20-11/h4-5,8,10H,6-7,9H2,1-3H3,(H,15,19)
• InChIKey: JATBELURKMEZLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{4-methyl-5-[(2-methylpropyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)thiophene-2-carboxamide
• IUPAC Traditional name: N-(2-{4-methyl-5-[(2-methylpropyl)sulfanyl]-1,2,4-triazol-3-yl}ethyl)thiophene-2-carboxamide
• Synonyms: N-{2-[5-(isobutylthio)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.154479
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5927854
• LogD (pH = 7.4): 2.5928419
• Log P: 2.5928426
• Molar Refractivity: 89.6553 cm^3
• Polarizability: 33.273663 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.42
• LOG S: -5.51
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6