4-(3-amino-1H-1,2,4-triazol-5-yl)-1-methylpyrrolidin-2-one

• ChemBase ID: 120963
• Molecular Formular: C7H11N5O
• Molecular Mass: 181.19514
• Monoisotopic Mass: 181.09636
• SMILES: n1c(C2CN(C(=O)C2)C)[nH]nc1N
• Canonical SMILES: O=C1CC(CN1C)c1[nH]nc(n1)N
• InChI: InChI=1S/C7H11N5O/c1-12-3-4(2-5(12)13)6-9-7(8)11-10-6/h4H,2-3H2,1H3,(H3,8,9,10,11)
• InChIKey: DOXBGYKSORFFFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-amino-1H-1,2,4-triazol-5-yl)-1-methylpyrrolidin-2-one
• IUPAC Traditional name: 4-(5-amino-2H-1,2,4-triazol-3-yl)-1-methylpyrrolidin-2-one
• Synonyms: 4-(3-amino-1H-1,2,4-triazol-5-yl)-1-methylpyrrolidin-2-one

Database IDs

• PubChem SID: 162215316
• PubChem CID: 60175809

CALCULATED PROPERTIES

• Acid pKa: 12.635014
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1902276
• LogD (pH = 7.4): -1.1901046
• Log P: -1.1901006
• Molar Refractivity: 48.6034 cm^3
• Polarizability: 17.16714 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true