1-(thiophen-2-ylmethyl)-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 284118
• Molecular Formular: C8H7N3O2S
• Molecular Mass: 209.22508
• Monoisotopic Mass: 209.02589748
• SMILES: c1(nnn(c1)Cc1sccc1)C(=O)O
• Canonical SMILES: OC(=O)c1nnn(c1)Cc1cccs1
• InChI: InChI=1S/C8H7N3O2S/c12-8(13)7-5-11(10-9-7)4-6-2-1-3-14-6/h1-3,5H,4H2,(H,12,13)
• InChIKey: LIPJPDDZGVNURO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiophen-2-ylmethyl)-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-(thiophen-2-ylmethyl)-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-(thiophen-2-ylmethyl)-1H-1,2,3-triazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD16681150
• PubChem SID: 180669649
• PubChem CID: 54595868

CALCULATED PROPERTIES

• Acid pKa: 3.023876
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7399317
• LogD (pH = 7.4): -1.7706953
• Log P: 1.7010177
• Molar Refractivity: 61.7051 cm^3
• Polarizability: 18.753515 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.994

Product Information

• Purity: 95%