tert-butyl 3-(4-ethyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate

• ChemBase ID: 55895
• Molecular Formular: C16H24N6O2S
• Molecular Mass: 364.46576
• Monoisotopic Mass: 364.16814504
• SMILES: C1CN(Cc2c1n(nc2c1nnc(n1CC)S)C)C(=O)OC(C)(C)C
• Canonical SMILES: CCn1c(S)nnc1c1nn(c2c1CN(CC2)C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C16H24N6O2S/c1-6-22-13(17-18-14(22)25)12-10-9-21(15(23)24-16(2,3)4)8-7-11(10)20(5)19-12/h6-9H2,1-5H3,(H,18,25)
• InChIKey: RTMKBFMKHHCMEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(4-ethyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
• IUPAC Traditional name: tert-butyl 3-(4-ethyl-5-sulfanyl-1,2,4-triazol-3-yl)-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
• Synonyms: tert-Butyl 3-(4-ethyl-5-mercapto-4H-1,2,4-triazol-3-yl)-1-methyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5(4H)-carboxylic acid

Database IDs

• MDL Number: MFCD12028370
• PubChem SID: 162060658
• PubChem CID: 25220742

CALCULATED PROPERTIES

• Acid pKa: 7.690077
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6607755
• LogD (pH = 7.4): 1.4919695
• Log P: 1.663476
• Molar Refractivity: 121.531 cm^3
• Polarizability: 37.72169 Å^3
• Polar Surface Area: 78.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false