1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 245660
• Molecular Formular: C3H5N3O
• Molecular Mass: 99.0913
• Monoisotopic Mass: 99.0432618
• SMILES: c1(=O)[nH]cnn1C
• Canonical SMILES: Cn1nc[nH]c1=O
• InChI: InChI=1S/C3H5N3O/c1-6-3(7)4-2-5-6/h2H,1H3,(H,4,5,7)
• InChIKey: ILQNVRGOXXBGCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 2-methyl-4H-1,2,4-triazol-3-one
• Synonyms: 1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

Database IDs

• MDL Number: MFCD18827560
• PubChem SID: 164301570
• PubChem CID: 12201377

CALCULATED PROPERTIES

• Acid pKa: 11.011367
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3848823
• LogD (pH = 7.4): -0.38497934
• Log P: -0.38488105
• Molar Refractivity: 23.5718 cm^3
• Polarizability: 8.705157 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): -1.13

Product Information

• Purity: 95%