3-chloro-4-{[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}aniline

• ChemBase ID: 122951
• Molecular Formular: C9H6ClN5S
• Molecular Mass: 251.69544
• Monoisotopic Mass: 251.0032439
• SMILES: n12c(sc(n1)c1c(cc(cc1)N)Cl)nnc2
• Canonical SMILES: Nc1ccc(c(c1)Cl)c1nn2c(s1)nnc2
• InChI: InChI=1S/C9H6ClN5S/c10-7-3-5(11)1-2-6(7)8-14-15-4-12-13-9(15)16-8/h1-4H,11H2
• InChIKey: ZZZWRNHMDIAQNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-{[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}aniline
• IUPAC Traditional name: 3-chloro-4-{[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}aniline
• Synonyms: 4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3-chloroaniline

Database IDs

• PubChem SID: 162217304
• PubChem CID: 17219455

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.298736
• LogD (pH = 7.4): 1.298898
• Log P: 1.2989
• Molar Refractivity: 96.4321 cm^3
• Polarizability: 23.60323 Å^3
• Polar Surface Area: 69.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true