3-(dimethyl-1H-1,2,4-triazol-1-yl)butanoic acid

• ChemBase ID: 14953
• Molecular Formular: C8H13N3O2
• Molecular Mass: 183.20772
• Monoisotopic Mass: 183.10077667
• SMILES: n1(nc(nc1C)C)C(CC(=O)O)C
• Canonical SMILES: CC(n1nc(nc1C)C)CC(=O)O
• InChI: InChI=1S/C8H13N3O2/c1-5(4-8(12)13)11-7(3)9-6(2)10-11/h5H,4H2,1-3H3,(H,12,13)
• InChIKey: MCTPUSHEGYKPKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethyl-1H-1,2,4-triazol-1-yl)butanoic acid
• IUPAC Traditional name: 3-(dimethyl-1,2,4-triazol-1-yl)butanoic acid
• Synonyms: 3-(3,5-Dimethyl-[1,2,4]triazol-1-yl)-butyric acid; 3-(3,5-Dimethyl-1H-1,2,4-triazol-1-yl)butanoic acid

Database IDs

• MDL Number: MFCD05240217
• PubChem SID: 160978260
• PubChem CID: 648443

CALCULATED PROPERTIES

• Acid pKa: 4.0529485
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0141565
• LogD (pH = 7.4): -2.6773787
• Log P: 0.2336202
• Molar Refractivity: 58.4034 cm^3
• Polarizability: 17.734978 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.509

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%