4,5-dimethyl-2-(1H-1,2,3,4-tetrazol-1-yl)thiophene-3-carboxylic acid

• ChemBase ID: 123616
• Molecular Formular: C8H8N4O2S
• Molecular Mass: 224.23972
• Monoisotopic Mass: 224.03679652
• SMILES: c1(c(c(c(s1)C)C)C(=O)O)n1nnnc1
• Canonical SMILES: OC(=O)c1c(C)c(sc1n1cnnn1)C
• InChI: InChI=1S/C8H8N4O2S/c1-4-5(2)15-7(6(4)8(13)14)12-3-9-10-11-12/h3H,1-2H3,(H,13,14)
• InChIKey: DRBXCOZZSUUZBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethyl-2-(1H-1,2,3,4-tetrazol-1-yl)thiophene-3-carboxylic acid
• IUPAC Traditional name: 4,5-dimethyl-2-(1,2,3,4-tetrazol-1-yl)thiophene-3-carboxylic acid
• Synonyms: 4,5-dimethyl-2-(1H-tetrazol-1-yl)thiophene-3-carboxylic acid; 4,5-dimethyl-2-(1H-tetrazol-1-yl)-3-thiophenecarboxylic acid

Database IDs

• CAS Number: 1146299-25-3
• MDL Number: MFCD11868490
• PubChem SID: 162217969
• PubChem CID: 39732826

CALCULATED PROPERTIES

• Acid pKa: 3.2554624
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.45106867
• LogD (pH = 7.4): -1.6611881
• Log P: 1.7739732
• Molar Refractivity: 56.6123 cm^3
• Polarizability: 19.71815 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true