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

• ChemBase ID: 230381
• Molecular Formular: C16H24N4O3S2
• Molecular Mass: 384.51676
• Monoisotopic Mass: 384.12898265
• SMILES: n1(c(nnc1S)c1cc(S(=O)(=O)N(CC)CC)ccc1)C(COC)C
• Canonical SMILES: COCC(n1c(S)nnc1c1cccc(c1)S(=O)(=O)N(CC)CC)C
• InChI: InChI=1S/C16H24N4O3S2/c1-5-19(6-2)25(21,22)14-9-7-8-13(10-14)15-17-18-16(24)20(15)12(3)11-23-4/h7-10,12H,5-6,11H2,1-4H3,(H,18,24)
• InChIKey: IRTUJKXUSUMDAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03653085
• PubChem SID: 164286291
• PubChem CID: 3755385

CALCULATED PROPERTIES

• Acid pKa: 7.5325437
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0529125
• LogD (pH = 7.4): 1.828863
• Log P: 2.0568259
• Molar Refractivity: 113.6212 cm^3
• Polarizability: 40.236206 Å^3
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.196

Product Information

• Purity: 95%