4-(4-methoxyphenyl)-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 40316
• Molecular Formular: C10H11N3O2
• Molecular Mass: 205.21324
• Monoisotopic Mass: 205.08512661
• SMILES: n1(c(=O)[nH]nc1C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(C)n[nH]c1=O
• InChI: InChI=1S/C10H11N3O2/c1-7-11-12-10(14)13(7)8-3-5-9(15-2)6-4-8/h3-6H,1-2H3,(H,12,14)
• InChIKey: BCMPVLMAJYUGPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-(4-methoxyphenyl)-5-methyl-2H-1,2,4-triazol-3-one
• Synonyms: 4-(4-Methoxyphenyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one; 2,4-Dihydro-4-(4-methoxyphenyl)-5-methyl-3H-1,2,4-triazol-3-one

Database IDs

• CAS Number: 85562-69-2
• MDL Number: MFCD03787259
• PubChem SID: 162045079
• PubChem CID: 3845193

CALCULATED PROPERTIES

• Acid pKa: 9.649306
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1640763
• LogD (pH = 7.4): 1.1618495
• Log P: 1.1641048
• Molar Refractivity: 54.3031 cm^3
• Polarizability: 20.722178 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 205 °C; 204-205°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%