3-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine

• ChemBase ID: 123169
• Molecular Formular: C9H6ClN5S
• Molecular Mass: 251.69544
• Monoisotopic Mass: 251.0032439
• SMILES: n12c(sc(n2)N)nnc1c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1nnc2n1nc(s2)N
• InChI: InChI=1S/C9H6ClN5S/c10-6-3-1-2-5(4-6)7-12-13-9-15(7)14-8(11)16-9/h1-4H,(H2,11,14)
• InChIKey: RKQMJJATBYXKCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
• IUPAC Traditional name: 3-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
• Synonyms: 3-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine

Database IDs

• PubChem SID: 162217522
• PubChem CID: 23006532

CALCULATED PROPERTIES

• Acid pKa: 14.567983
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.208399
• LogD (pH = 7.4): 2.2084
• Log P: 2.2084
• Molar Refractivity: 95.9054 cm^3
• Polarizability: 23.572426 Å^3
• Polar Surface Area: 69.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true