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

• ChemBase ID: 290074
• Molecular Formular: C4H7N3O2
• Molecular Mass: 129.11728
• Monoisotopic Mass: 129.05382648
• SMILES: O=c1n(C)c(OC)n[nH]1
• Canonical SMILES: Cn1c(OC)n[nH]c1=O
• InChI: InChI=1S/C4H7N3O2/c1-7-3(8)5-6-4(7)9-2/h1-2H3,(H,5,8)
• InChIKey: AMHDHUVBOKXALL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-methoxy-4-methyl-2H-1,2,4-triazol-3-one
• Synonyms: 3-Methoxy-4-methyl-1H-1,2,4-triazol-5(4H)-one; 2,4-dihydro-5-methoxy-4-methyl-3h-1,2,4-triazol-3-one

Database IDs

• CAS Number: 135302-13-5
• PubChem SID: 180675605
• PubChem CID: 10877145

CALCULATED PROPERTIES

• Acid pKa: 9.433787
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.24999534
• LogD (pH = 7.4): 0.24634469
• Log P: 0.2500421
• Molar Refractivity: 29.9548 cm^3
• Polarizability: 11.283676 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%