N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]thiophene-2-sulfonamide

• ChemBase ID: 561456
• Molecular Formular: C10H12N4O2S2
• Molecular Mass: 284.35788
• Monoisotopic Mass: 284.04016764
• SMILES: S(=O)(=O)(c1sccc1)NCc1nc(n[nH]1)C1CC1
• Canonical SMILES: O=S(=O)(c1cccs1)NCc1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C10H12N4O2S2/c15-18(16,9-2-1-5-17-9)11-6-8-12-10(14-13-8)7-3-4-7/h1-2,5,7,11H,3-4,6H2,(H,12,13,14)
• InChIKey: QDSFMWGCPXGRTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]thiophene-2-sulfonamide
• IUPAC Traditional name: N-[(5-cyclopropyl-2H-1,2,4-triazol-3-yl)methyl]thiophene-2-sulfonamide
• Synonyms: N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]thiophene-2-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.8312182
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3999473
• LogD (pH = 7.4): 1.266347
• Log P: 1.4019376
• Molar Refractivity: 68.203 cm^3
• Polarizability: 26.500305 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.01
• LOG S: -1.27
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4