6-methyl-7H,8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one

• ChemBase ID: 247842
• Molecular Formular: C5H5N5O
• Molecular Mass: 151.1261
• Monoisotopic Mass: 151.04940981
• SMILES: n12c([nH]c(=O)c(n1)C)nnc2
• Canonical SMILES: O=c1[nH]c2nncn2nc1C
• InChI: InChI=1S/C5H5N5O/c1-3-4(11)7-5-8-6-2-10(5)9-3/h2H,1H3,(H,7,8,11)
• InChIKey: MRSFSHLNBRKNOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-7H,8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
• IUPAC Traditional name: 6-methyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
• Synonyms: 6-methyl[1,2,4]triazolo[4,3-b][1,2,4]triazin-7(8H)-one

Database IDs

• CAS Number: 19542-10-0
• MDL Number: MFCD00707790
• PubChem SID: 164303752
• PubChem CID: 592014

CALCULATED PROPERTIES

• Acid pKa: 8.587368
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3529149
• LogD (pH = 7.4): -1.3683646
• Log P: -1.3422854
• Molar Refractivity: 40.7791 cm^3
• Polarizability: 13.129952 Å^3
• Polar Surface Area: 72.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): -1.781

Product Information

• Purity: 95%