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

• ChemBase ID: 17653
• Molecular Formular: C8H13N3O2
• Molecular Mass: 183.20772
• Monoisotopic Mass: 183.10077667
• SMILES: n1(c(nc(n1)C)C)CC(C(=O)O)C
• Canonical SMILES: OC(=O)C(Cn1nc(nc1C)C)C
• InChI: InChI=1S/C8H13N3O2/c1-5(8(12)13)4-11-7(3)9-6(2)10-11/h5H,4H2,1-3H3,(H,12,13)
• InChIKey: XQMOIKPHHLOTEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 842977-00-8
• MDL Number: MFCD07186493
• PubChem SID: 160980960
• PubChem CID: 3162905

CALCULATED PROPERTIES

• Acid pKa: 4.024672
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.92596096
• LogD (pH = 7.4): -2.5741367
• Log P: 0.34287044
• Molar Refractivity: 58.5591 cm^3
• Polarizability: 17.735085 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false