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

• ChemBase ID: 312535
• Molecular Formular: C6H9N3O2
• Molecular Mass: 155.15456
• Monoisotopic Mass: 155.06947654
• SMILES: n1cnn(c1)CC(C(=O)O)C
• Canonical SMILES: CC(C(=O)O)Cn1cncn1
• InChI: InChI=1S/C6H9N3O2/c1-5(6(10)11)2-9-4-7-3-8-9/h3-5H,2H2,1H3,(H,10,11)
• InChIKey: OVRXBUIJPGFSBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 373356-32-2
• MDL Number: MFCD07186494

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8943212
• LogD (pH = 7.4): -3.3596487
• Log P: -0.21625558
• Molar Refractivity: 49.494 cm^3
• Polarizability: 14.244377 Å^3
• Polar Surface Area: 68.01 Å^2