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

• ChemBase ID: 798685
• Molecular Formular: C6H11N3O2
• Molecular Mass: 157.17044
• Monoisotopic Mass: 157.08512661
• SMILES: n1[nH]c(=O)n(c1OCCC)C
• Canonical SMILES: Cn1c(OCCC)n[nH]c1=O
• InChI: InChI=1S/C6H11N3O2/c1-3-4-11-6-8-7-5(10)9(6)2/h3-4H2,1-2H3,(H,7,10)
• InChIKey: HSOFIFZZCZLBFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 145027-96-9

CALCULATED PROPERTIES

• Acid pKa: 9.432841
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1293256
• LogD (pH = 7.4): 1.125667
• Log P: 1.1293725
• Molar Refractivity: 39.2274 cm^3
• Polarizability: 14.908459 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%