6-methyl-3-sulfanyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-ol

• ChemBase ID: 231013
• Molecular Formular: C5H5N5OS
• Molecular Mass: 183.1911
• Monoisotopic Mass: 183.02148081
• SMILES: n12c(nc(c(n1)C)O)nnc2S
• Canonical SMILES: Oc1nc2nnc(n2nc1C)S
• InChI: InChI=1S/C5H5N5OS/c1-2-3(11)6-4-7-8-5(12)10(4)9-2/h1H3,(H,8,12)(H,6,7,11)
• InChIKey: LVHGDSJZQCLVQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-3-sulfanyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-ol
• IUPAC Traditional name: 6-methyl-3-sulfanyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-ol
• Synonyms: 3-Mercapto-6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-ol

Database IDs

• CAS Number: 877-28-1
• MDL Number: MFCD03955542
• PubChem SID: 164286923
• PubChem CID: 1241620

CALCULATED PROPERTIES

• Acid pKa: 6.980781
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.073602155
• LogD (pH = 7.4): -0.58114815
• Log P: -0.060014
• Molar Refractivity: 57.212 cm^3
• Polarizability: 16.227646 Å^3
• Polar Surface Area: 76.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 305 - 307°C
• Hydrophobicity(logP): 1.155

Product Information

• Purity: 95%