1-methyl-5-(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 278243
• Molecular Formular: C8H9N5O2S
• Molecular Mass: 239.25436
• Monoisotopic Mass: 239.04769555
• SMILES: c1(c2cc(nn2C)C(=O)O)n(c(nn1)S)C
• Canonical SMILES: Cn1nc(cc1c1nnc(n1C)S)C(=O)O
• InChI: InChI=1S/C8H9N5O2S/c1-12-6(9-10-8(12)16)5-3-4(7(14)15)11-13(5)2/h3H,1-2H3,(H,10,16)(H,14,15)
• InChIKey: VGWSPOOSEHFIPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-methyl-5-(4-methyl-5-sulfanyl-1,2,4-triazol-3-yl)pyrazole-3-carboxylic acid
• Synonyms: 1-methyl-5-(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD03421700
• PubChem SID: 164334153
• PubChem CID: 4776591

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.1581597
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0135555
• LogD (pH = 7.4): -3.349939
• Log P: 0.31152204
• Molar Refractivity: 82.3755 cm^3
• Polarizability: 22.381973 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.344

Product Information

• Purity: 95%