2-(methylsulfanyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

• ChemBase ID: 308427
• Molecular Formular: C5H6N6S
• Molecular Mass: 182.20634
• Monoisotopic Mass: 182.03746522
• SMILES: n12c(nc(n1)SC)ncnc2N
• Canonical SMILES: CSc1nn2c(n1)ncnc2N
• InChI: InChI=1S/C5H6N6S/c1-12-5-9-4-8-2-7-3(6)11(4)10-5/h2H,1H3,(H2,6,7,8,9,10)
• InChIKey: WRSUZSPLQCGVEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
• IUPAC Traditional name: 2-(methylsulfanyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
• Synonyms: 2-(methylthio)[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

Database IDs

• CAS Number: 1011408-19-7
• MDL Number: MFCD10476962

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6881487
• LogD (pH = 7.4): 0.6883575
• Log P: 0.68836015
• Molar Refractivity: 59.6576 cm^3
• Polarizability: 16.784151 Å^3
• Polar Surface Area: 81.99 Å^2