3-[1-ethyl-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]-4-methylbenzene-1-sulfonamide

• ChemBase ID: 358403
• Molecular Formular: C18H20N4O3S
• Molecular Mass: 372.4414
• Monoisotopic Mass: 372.12561152
• SMILES: c1(nc(nn1CC)COc1ccccc1)c1cc(S(=O)(=O)N)ccc1C
• Canonical SMILES: CCn1nc(nc1c1cc(ccc1C)S(=O)(=O)N)COc1ccccc1
• InChI: InChI=1S/C18H20N4O3S/c1-3-22-18(16-11-15(26(19,23)24)10-9-13(16)2)20-17(21-22)12-25-14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3,(H2,19,23,24)
• InChIKey: OLZULLGFLGKQRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-ethyl-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-[2-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-4-methylbenzenesulfonamide
• Synonyms: 3-[1-ethyl-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]-4-methylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.252434
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2445922
• LogD (pH = 7.4): 3.2440503
• Log P: 3.2446074
• Molar Refractivity: 121.7713 cm^3
• Polarizability: 39.278934 Å^3
• Polar Surface Area: 100.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.95
• LOG S: -4.44
• Polar Surface Area: 100.1 Å^2
• Rotatable Bonds: 6