methyl 5-(dimethyl-1H-1,2,4-triazol-1-yl)-3-oxopentanoate

• ChemBase ID: 62021
• Molecular Formular: C10H15N3O3
• Molecular Mass: 225.2444
• Monoisotopic Mass: 225.11134136
• SMILES: n1c(n(nc1C)CCC(=O)CC(=O)OC)C
• Canonical SMILES: COC(=O)CC(=O)CCn1nc(nc1C)C
• InChI: InChI=1S/C10H15N3O3/c1-7-11-8(2)13(12-7)5-4-9(14)6-10(15)16-3/h4-6H2,1-3H3
• InChIKey: DAPAMBVLBJVFCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(dimethyl-1H-1,2,4-triazol-1-yl)-3-oxopentanoate
• IUPAC Traditional name: methyl 5-(dimethyl-1,2,4-triazol-1-yl)-3-oxopentanoate
• Synonyms: 5-(3,5-Dimethyl-[1,2,4]triazol-1-yl)-3-oxo-pentanoic acid methyl ester

Database IDs

• MDL Number: MFCD15143152
• PubChem SID: 162027760
• PubChem CID: 46949942

CALCULATED PROPERTIES

• Acid pKa: 10.597296
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.916637
• LogD (pH = 7.4): 0.9173018
• Log P: 0.45092243
• Molar Refractivity: 68.6489 cm^3
• Polarizability: 21.761618 Å^3
• Polar Surface Area: 74.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false