6H,7H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one

• ChemBase ID: 310072
• Molecular Formular: C4H3N5O
• Molecular Mass: 137.09952
• Monoisotopic Mass: 137.03375974
• SMILES: n12c(nc[nH]c1=O)ncn2
• Canonical SMILES: O=c1[nH]cnc2n1ncn2
• InChI: InChI=1S/C4H3N5O/c10-4-7-1-5-3-6-2-8-9(3)4/h1-2H,(H,5,6,7,8,10)
• InChIKey: HCUNYVTVKYSWBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6H,7H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one
• IUPAC Traditional name: 6H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one
• Synonyms: [1,2,4]triazolo[1,5-a][1,3,5]triazin-7(6H)-one

Database IDs

• MDL Number: MFCD14585451

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.47815084
• LogD (pH = 7.4): -0.624287
• Log P: -0.4758539
• Molar Refractivity: 34.1028 cm^3
• Polarizability: 11.311618 Å^3
• Polar Surface Area: 72.17 Å^2