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

• ChemBase ID: 61996
• Molecular Formular: C11H17N3O3
• Molecular Mass: 239.27098
• Monoisotopic Mass: 239.12699142
• SMILES: n1(c(nc(n1)C)C)C(CC(=O)CC(=O)OC)C
• Canonical SMILES: COC(=O)CC(=O)CC(n1nc(nc1C)C)C
• InChI: InChI=1S/C11H17N3O3/c1-7(5-10(15)6-11(16)17-4)14-9(3)12-8(2)13-14/h7H,5-6H2,1-4H3
• InChIKey: NVIQULFDZMUHIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15143171
• PubChem SID: 162027735
• PubChem CID: 46949960

CALCULATED PROPERTIES

• Acid pKa: 10.329196
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3271849
• LogD (pH = 7.4): 1.3275619
• Log P: 0.86141694
• Molar Refractivity: 73.0677 cm^3
• Polarizability: 23.586142 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