3-amino-6-methyl-7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one

• ChemBase ID: 16662
• Molecular Formular: C6H6N4OS
• Molecular Mass: 182.20304
• Monoisotopic Mass: 182.02623183
• SMILES: n12c(nc(=O)c(n1)C)scc2N
• Canonical SMILES: Cc1nn2c(N)csc2nc1=O
• InChI: InChI=1S/C6H6N4OS/c1-3-5(11)8-6-10(9-3)4(7)2-12-6/h2H,7H2,1H3
• InChIKey: BCSQOCJZQYFKBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-6-methyl-7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one
• IUPAC Traditional name: 3-amino-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one
• Synonyms: 3-amino-6-methyl-7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one; 3-Amino-6-methyl-thiazolo[3,2-b][1,2,4]triazin-7-one; 3-amino-6-methyl-7H-thiazolo[3,2-b][1,2,4]triazin-7-one

Database IDs

• CAS Number: 16943-37-6
• MDL Number: MFCD03408603
• PubChem SID: 160979969
• PubChem CID: 648831

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.07546996
• LogD (pH = 7.4): -0.07546996
• Log P: -0.07546996
• Molar Refractivity: 55.0936 cm^3
• Polarizability: 17.05478 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