2-methyl-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]piperazin-3-one

• ChemBase ID: 244640
• Molecular Formular: C6H10N4O
• Molecular Mass: 154.1698
• Monoisotopic Mass: 154.08546096
• SMILES: n12c(=O)n(nc1CNCC2)C
• Canonical SMILES: Cn1nc2n(c1=O)CCNC2
• InChI: InChI=1S/C6H10N4O/c1-9-6(11)10-3-2-7-4-5(10)8-9/h7H,2-4H2,1H3
• InChIKey: UXJQJZWSAVORIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]piperazin-3-one
• IUPAC Traditional name: 2-methyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]piperazin-3-one
• Synonyms: 2-methyl-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]piperazin-3-one

Database IDs

• MDL Number: MFCD21739753
• PubChem SID: 164300550
• PubChem CID: 66274045

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3994247
• LogD (pH = 7.4): -0.7927941
• Log P: -0.7755807
• Molar Refractivity: 39.1243 cm^3
• Polarizability: 14.981738 Å^3
• Polar Surface Area: 47.94 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.088

Product Information

• Purity: 95%