5H,6H,7H-[1,2,4]triazolo[3,4-b][1,3]thiazin-3-amine

• ChemBase ID: 115167
• Molecular Formular: C5H8N4S
• Molecular Mass: 156.20882
• Monoisotopic Mass: 156.04696728
• SMILES: n12c(nnc1N)SCCC2
• Canonical SMILES: Nc1nnc2n1CCCS2
• InChI: InChI=1S/C5H8N4S/c6-4-7-8-5-9(4)2-1-3-10-5/h1-3H2,(H2,6,7)
• InChIKey: GLAHJFGEMLNJEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H,6H,7H-[1,2,4]triazolo[3,4-b][1,3]thiazin-3-amine
• IUPAC Traditional name: 5H,6H,7H-[1,2,4]triazolo[3,4-b][1,3]thiazin-3-amine
• Synonyms: 6,7-Dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazin-3-ylamine

Database IDs

• CAS Number: 639782-44-8
• MDL Number: MFCD09743098
• PubChem SID: 162100410
• PubChem CID: 11182744

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.06999117
• LogD (pH = 7.4): 0.07044247
• Log P: 0.07044823
• Molar Refractivity: 43.4772 cm^3
• Polarizability: 15.227306 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.711

Product Information

• Purity: 95+%