5H,6H,7H-[1,2,3]triazolo[4,3-b][1,3]thiazine-6-carboxylic acid

• ChemBase ID: 235850
• Molecular Formular: C6H7N3O2S
• Molecular Mass: 185.20368
• Monoisotopic Mass: 185.02589748
• SMILES: n12c(cnn1)SCC(C2)C(=O)O
• Canonical SMILES: OC(=O)C1Cn2nncc2SC1
• InChI: InChI=1S/C6H7N3O2S/c10-6(11)4-2-9-5(12-3-4)1-7-8-9/h1,4H,2-3H2,(H,10,11)
• InChIKey: ZBHSDARDTZQJST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H,6H,7H-[1,2,3]triazolo[4,3-b][1,3]thiazine-6-carboxylic acid
• IUPAC Traditional name: 5H,6H,7H-[1,2,3]triazolo[4,3-b][1,3]thiazine-6-carboxylic acid
• Synonyms: 5H,6H,7H-[1,2,3]triazolo[4,3-b][1,3]thiazine-6-carboxylic acid

Database IDs

• MDL Number: MFCD22375221
• PubChem SID: 164291760
• PubChem CID: 71755588

CALCULATED PROPERTIES

• Acid pKa: 3.3291388
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0260115
• LogD (pH = 7.4): -3.2901537
• Log P: 0.12974845
• Molar Refractivity: 54.2517 cm^3
• Polarizability: 16.605616 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.221

Product Information

• Purity: 95%