5-(1H-1,2,4-triazol-1-ylmethyl)furan-2-carboxylic acid

• ChemBase ID: 35416
• Molecular Formular: C8H7N3O3
• Molecular Mass: 193.15948
• Monoisotopic Mass: 193.0487411
• SMILES: c1(oc(cc1)Cn1ncnc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(o1)Cn1cncn1
• InChI: InChI=1S/C8H7N3O3/c12-8(13)7-2-1-6(14-7)3-11-5-9-4-10-11/h1-2,4-5H,3H2,(H,12,13)
• InChIKey: XVLSHLTXQLXVJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-1,2,4-triazol-1-ylmethyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(1,2,4-triazol-1-ylmethyl)furan-2-carboxylic acid
• Synonyms: 5-(1H-1,2,4-Triazol-1-ylmethyl)-2-furoic acid

Database IDs

• MDL Number: MFCD02039554
• PubChem SID: 160998723
• PubChem CID: 580796

CALCULATED PROPERTIES

• Acid pKa: 3.1891053
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2558978
• LogD (pH = 7.4): -3.3783813
• Log P: -0.2200094
• Molar Refractivity: 58.2727 cm^3
• Polarizability: 16.983803 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false