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

• ChemBase ID: 40350
• Molecular Formular: C11H13N3O3
• Molecular Mass: 235.23922
• Monoisotopic Mass: 235.09569129
• SMILES: n1(c(=O)[nH]nc1C)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)n1c(C)n[nH]c1=O
• InChI: InChI=1S/C11H13N3O3/c1-7-12-13-11(15)14(7)8-4-5-9(16-2)10(6-8)17-3/h4-6H,1-3H3,(H,13,15)
• InChIKey: INVSRAALTRUHNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06496114
• PubChem SID: 162045113
• PubChem CID: 5260586

CALCULATED PROPERTIES

• Acid pKa: 9.648841
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0064051
• LogD (pH = 7.4): 1.0041758
• Log P: 1.0064336
• Molar Refractivity: 60.7663 cm^3
• Polarizability: 23.26886 Å^3
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224 °C; 222-224°C

Safety Information

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

Product Information

• Purity: >95%