N-[1-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]methanesulfonamide

• ChemBase ID: 855782
• Molecular Formular: C8H14N4O2S
• Molecular Mass: 230.28736
• Monoisotopic Mass: 230.08374671
• SMILES: n1c([nH]nc1C1CC1)C(NS(=O)(=O)C)C
• Canonical SMILES: CC(c1[nH]nc(n1)C1CC1)NS(=O)(=O)C
• InChI: InChI=1S/C8H14N4O2S/c1-5(12-15(2,13)14)7-9-8(11-10-7)6-3-4-6/h5-6,12H,3-4H2,1-2H3,(H,9,10,11)
• InChIKey: NZWWMMCJJCUQDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.725323
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.1913364
• LogD (pH = 7.4): 0.031479057
• Log P: 0.19387417
• Molar Refractivity: 56.2822 cm^3
• Polarizability: 21.914543 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.18
• LOG S: -1.18
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 3