3-amino-7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one

• ChemBase ID: 30921
• Molecular Formular: C5H4N4OS
• Molecular Mass: 168.17646
• Monoisotopic Mass: 168.01058177
• SMILES: n12c(nc(=O)cn1)scc2N
• Canonical SMILES: Nc1csc2n1ncc(=O)n2
• InChI: InChI=1S/C5H4N4OS/c6-3-2-11-5-8-4(10)1-7-9(3)5/h1-2H,6H2
• InChIKey: JVKZVUONASAPAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one
• IUPAC Traditional name: 3-amino-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one
• Synonyms: 3-Amino-thiazolo[3,2-b][1,2,4]triazin-7-one

Database IDs

• MDL Number: MFCD07801146
• PubChem SID: 160994228
• PubChem CID: 6484243

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.042855367
• LogD (pH = 7.4): -0.04285233
• Log P: -0.04285229
• Molar Refractivity: 50.6039 cm^3
• Polarizability: 15.233742 Å^3
• Polar Surface Area: 71.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false