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

• ChemBase ID: 272111
• Molecular Formular: C8H13N3O2
• Molecular Mass: 183.20772
• Monoisotopic Mass: 183.10077667
• SMILES: n1(c(nnc1C)CCCC(=O)O)C
• Canonical SMILES: Cn1c(CCCC(=O)O)nnc1C
• InChI: InChI=1S/C8H13N3O2/c1-6-9-10-7(11(6)2)4-3-5-8(12)13/h3-5H2,1-2H3,(H,12,13)
• InChIKey: RMTZZBQMYWPVQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14639464
• PubChem SID: 164328021
• PubChem CID: 50988979

CALCULATED PROPERTIES

• Acid pKa: 4.16978
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.748812
• LogD (pH = 7.4): -3.4433734
• Log P: -0.59737754
• Molar Refractivity: 48.5014 cm^3
• Polarizability: 17.743584 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.902

Product Information

• Purity: 95%