1-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-1,2,4-triazole-3-carboxylic acid

• ChemBase ID: 92094
• Molecular Formular: C7H11N3O3
• Molecular Mass: 185.18054
• Monoisotopic Mass: 185.08004123
• SMILES: n1c(C(=O)O)n(c(=O)n1C)C(C)C
• Canonical SMILES: OC(=O)c1nn(c(=O)n1C(C)C)C
• InChI: InChI=1S/C7H11N3O3/c1-4(2)10-5(6(11)12)8-9(3)7(10)13/h4H,1-3H3,(H,11,12)
• InChIKey: QTKJWMSLJYJZBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-1,2,4-triazole-3-carboxylic acid
• IUPAC Traditional name: 4-isopropyl-1-methyl-5-oxo-1,2,4-triazole-3-carboxylic acid
• Synonyms: 4-Isopropyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazole-3-carboxylic acid; 4,5-Dihydro-4-isopropyl-1-methyl-5-oxo-1H-1,2,4-triazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD09787513
• PubChem SID: 162078792
• PubChem CID: 26967587

CALCULATED PROPERTIES

• Acid pKa: 2.8532243
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9738164
• LogD (pH = 7.4): -2.8691616
• Log P: 0.6204708
• Molar Refractivity: 43.9213 cm^3
• Polarizability: 16.651396 Å^3
• Polar Surface Area: 73.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true