1-[1-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazol-3-yl]propan-2-one

• ChemBase ID: 81210
• Molecular Formular: C9H10N4O2
• Molecular Mass: 206.2013
• Monoisotopic Mass: 206.08037558
• SMILES: n1(c2noc(c2)C)nc(CC(=O)C)nc1
• Canonical SMILES: CC(=O)Cc1ncn(n1)c1noc(c1)C
• InChI: InChI=1S/C9H10N4O2/c1-6(14)3-8-10-5-13(11-8)9-4-7(2)15-12-9/h4-5H,3H2,1-2H3
• InChIKey: RYCXPURJFYPSKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazol-3-yl]propan-2-one
• IUPAC Traditional name: 1-[1-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]propan-2-one
• Synonyms: 1-[1-(5-methylisoxazol-3-yl)-1H-1,2,4-triazol-3-yl]acetone

Database IDs

• CAS Number: 92658-77-0
• MDL Number: MFCD00052562
• PubChem SID: 162068329
• PubChem CID: 342582

CALCULATED PROPERTIES

• Acid pKa: 12.343895
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3098733
• LogD (pH = 7.4): 1.3098904
• Log P: 1.3098955
• Molar Refractivity: 55.0186 cm^3
• Polarizability: 19.304344 Å^3
• Polar Surface Area: 73.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true