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

• ChemBase ID: 118634
• Molecular Formular: C7H11N3O2
• Molecular Mass: 169.18114
• Monoisotopic Mass: 169.08512661
• SMILES: n1c(n(nc1C)CCC(=O)O)C
• Canonical SMILES: Cc1nc(nn1CCC(=O)O)C
• InChI: InChI=1S/C7H11N3O2/c1-5-8-6(2)10(9-5)4-3-7(11)12/h3-4H2,1-2H3,(H,11,12)
• InChIKey: ZEQPXXPPGJVSJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 842971-05-5
• MDL Number: MFCD05668680
• PubChem SID: 162098647
• PubChem CID: 1096336

CALCULATED PROPERTIES

• Acid pKa: 3.9616032
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5479145
• LogD (pH = 7.4): -3.1590664
• Log P: -0.21505183
• Molar Refractivity: 53.9846 cm^3
• Polarizability: 15.914494 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Partition Coefficient: -0.971
• Hydrophobicity(logP): 0.028

Product Information

• Purity: 95%; 95+%