3-(4-amino-5-sulfanyl-4H-1,2,4-triazol-3-yl)-N,N-diethylbenzene-1-sulfonamide

• ChemBase ID: 230259
• Molecular Formular: C12H17N5O2S2
• Molecular Mass: 327.42568
• Monoisotopic Mass: 327.08236681
• SMILES: n1(c(nnc1S)c1cc(S(=O)(=O)N(CC)CC)ccc1)N
• Canonical SMILES: CCN(S(=O)(=O)c1cccc(c1)c1nnc(n1N)S)CC
• InChI: InChI=1S/C12H17N5O2S2/c1-3-16(4-2)21(18,19)10-7-5-6-9(8-10)11-14-15-12(20)17(11)13/h5-8H,3-4,13H2,1-2H3,(H,15,20)
• InChIKey: LPMYTHUNDOTECD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-amino-5-sulfanyl-4H-1,2,4-triazol-3-yl)-N,N-diethylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-(4-amino-5-sulfanyl-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide
• Synonyms: 3-(4-Amino-5-mercapto-4H-[1,2,4]triazol-3-yl)-N,N-diethyl-benzenesulfonamide

Database IDs

• MDL Number: MFCD03965265
• PubChem SID: 164286169
• PubChem CID: 2386023

CALCULATED PROPERTIES

• Acid pKa: 7.293543
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4912361
• LogD (pH = 7.4): 0.1607529
• Log P: 0.49795136
• Molar Refractivity: 99.157 cm^3
• Polarizability: 33.40297 Å^3
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.063

Product Information

• Purity: 95%