N,N-diethyl-3-sulfanyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide

• ChemBase ID: 252421
• Molecular Formular: C10H14N4O2S2
• Molecular Mass: 286.37376
• Monoisotopic Mass: 286.05581771
• SMILES: n12cc(S(=O)(=O)N(CC)CC)ccc2nnc1S
• Canonical SMILES: CCN(S(=O)(=O)c1ccc2n(c1)c(S)nn2)CC
• InChI: InChI=1S/C10H14N4O2S2/c1-3-13(4-2)18(15,16)8-5-6-9-11-12-10(17)14(9)7-8/h5-7H,3-4H2,1-2H3,(H,12,17)
• InChIKey: GPWPXEVSKLCWDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-3-sulfanyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
• IUPAC Traditional name: N,N-diethyl-3-sulfanyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
• Synonyms: N,N-diethyl-3-mercapto[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide

Database IDs

• MDL Number: MFCD08444314
• PubChem SID: 164308331
• PubChem CID: 16227212

CALCULATED PROPERTIES

• Acid pKa: 7.4049206
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3383498
• LogD (pH = 7.4): 0.06077841
• Log P: 0.34355375
• Molar Refractivity: 75.0842 cm^3
• Polarizability: 28.179289 Å^3
• Polar Surface Area: 67.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.021

Product Information

• Purity: 95%