5-methyl-1-(1,3-thiazol-2-yl)-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 115885
• Molecular Formular: C7H6N4O2S
• Molecular Mass: 210.21314
• Monoisotopic Mass: 210.02114645
• SMILES: n1(nnc(c1C)C(=O)O)c1nccs1
• Canonical SMILES: OC(=O)c1nnn(c1C)c1nccs1
• InChI: InChI=1S/C7H6N4O2S/c1-4-5(6(12)13)9-10-11(4)7-8-2-3-14-7/h2-3H,1H3,(H,12,13)
• InChIKey: QASXTNWTFRDDCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19279387
• PubChem SID: 162101153
• PubChem CID: 44632971

CALCULATED PROPERTIES

• Acid pKa: 2.8663146
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.337888
• LogD (pH = 7.4): -2.2261744
• Log P: 1.083182
• Molar Refractivity: 49.4923 cm^3
• Polarizability: 17.977192 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.695

Product Information

• Purity: 95%