3-amino-N-[1-(benzenesulfonyl)piperidin-4-yl]-1H-1,2,4-triazole-5-carboxamide

• ChemBase ID: 825851
• Molecular Formular: C14H18N6O3S
• Molecular Mass: 350.39612
• Monoisotopic Mass: 350.11610947
• SMILES: S(=O)(=O)(N1CCC(NC(=O)c2nc(n[nH]2)N)CC1)c1ccccc1
• Canonical SMILES: Nc1n[nH]c(n1)C(=O)NC1CCN(CC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C14H18N6O3S/c15-14-17-12(18-19-14)13(21)16-10-6-8-20(9-7-10)24(22,23)11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H,16,21)(H3,15,17,18,19)
• InChIKey: QXUKHJRYXSJSEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-[1-(benzenesulfonyl)piperidin-4-yl]-1H-1,2,4-triazole-5-carboxamide
• IUPAC Traditional name: 5-amino-N-[1-(benzenesulfonyl)piperidin-4-yl]-2H-1,2,4-triazole-3-carboxamide
• Synonyms: 3-amino-N-[1-(phenylsulfonyl)piperidin-4-yl]-1H-1,2,4-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.950523
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.24560587
• LogD (pH = 7.4): -0.34884268
• Log P: -0.24410313
• Molar Refractivity: 90.4905 cm^3
• Polarizability: 33.706078 Å^3
• Polar Surface Area: 134.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.23
• LOG S: -3.26
• Polar Surface Area: 134.07 Å^2
• Rotatable Bonds: 3