4-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-1,3-thiazol-2-amine

• ChemBase ID: 255393
• Molecular Formular: C10H8N6S
• Molecular Mass: 244.27572
• Monoisotopic Mass: 244.05311529
• SMILES: n1(nnnc1)c1cc(c2nc(sc2)N)ccc1
• Canonical SMILES: Nc1scc(n1)c1cccc(c1)n1cnnn1
• InChI: InChI=1S/C10H8N6S/c11-10-13-9(5-17-10)7-2-1-3-8(4-7)16-6-12-14-15-16/h1-6H,(H2,11,13)
• InChIKey: XWIMPCROBYQYGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-[3-(1,2,3,4-tetrazol-1-yl)phenyl]-1,3-thiazol-2-amine
• Synonyms: 4-[3-(1H-tetrazol-1-yl)phenyl]-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD09730146
• PubChem SID: 164311303
• PubChem CID: 16783433

CALCULATED PROPERTIES

• Acid pKa: 16.697973
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5425669
• LogD (pH = 7.4): 1.5576665
• Log P: 1.5578626
• Molar Refractivity: 67.1392 cm^3
• Polarizability: 25.508858 Å^3
• Polar Surface Area: 82.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 1.272

Product Information

• Purity: 95%