7-methyl-[1,2,4]triazolo[4,3-a][1,3,5]triazin-5-ol

• ChemBase ID: 111953
• Molecular Formular: C5H5N5O
• Molecular Mass: 151.1261
• Monoisotopic Mass: 151.04940981
• SMILES: Cc1nc2nncn2c(O)n1
• Canonical SMILES: Cc1nc(O)n2c(n1)nnc2
• InChI: InChI=1S/C5H5N5O/c1-3-7-4-9-6-2-10(4)5(11)8-3/h2H,1H3,(H,7,8,9,11)
• InChIKey: ADZDZGHRGZAJMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-[1,2,4]triazolo[4,3-a][1,3,5]triazin-5-ol
• IUPAC Traditional name: 7-methyl-[1,2,4]triazolo[4,3-a][1,3,5]triazin-5-ol
• Synonyms: 5-HYDROXY-7-METHYL-1,2,6,8-TETRAAZOLIDOLIZINE

Database IDs

• PubChem SID: 162106561
• PubChem CID: 246915

CALCULATED PROPERTIES

• Acid pKa: 13.3143835
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7842655
• LogD (pH = 7.4): -0.78421813
• Log P: -0.7842174
• Molar Refractivity: 40.2585 cm^3
• Polarizability: 13.168868 Å^3
• Polar Surface Area: 76.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05221938

MP Biomedicals Rare Chemical collection