N,N-diethyl-3-(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)benzene-1-sulfonamide

• ChemBase ID: 231581
• Molecular Formular: C13H18N4O2S2
• Molecular Mass: 326.43762
• Monoisotopic Mass: 326.08711784
• SMILES: S(=O)(=O)(c1cc(c2n(c(nn2)S)C)ccc1)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1cccc(c1)c1nnc(n1C)S)CC
• InChI: InChI=1S/C13H18N4O2S2/c1-4-17(5-2)21(18,19)11-8-6-7-10(9-11)12-14-15-13(20)16(12)3/h6-9H,4-5H2,1-3H3,(H,15,20)
• InChIKey: PZJDIELBRRRAGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-3-(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)benzene-1-sulfonamide
• IUPAC Traditional name: N,N-diethyl-3-(4-methyl-5-sulfanyl-1,2,4-triazol-3-yl)benzenesulfonamide
• Synonyms: N,N-Diethyl-3-(5-mercapto-4-methyl-4H-[1,2,4]triazol-3-yl)-benzenesulfonamide

Database IDs

• MDL Number: MFCD03984476
• PubChem SID: 164287491
• PubChem CID: 2369686

CALCULATED PROPERTIES

• Acid pKa: 7.407781
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6820297
• LogD (pH = 7.4): 1.405769
• Log P: 1.6872264
• Molar Refractivity: 98.1589 cm^3
• Polarizability: 34.013336 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.099

Product Information

• Purity: 95%