2-chloro-5-{[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}aniline

• ChemBase ID: 122812
• Molecular Formular: C9H6ClN5S
• Molecular Mass: 251.69544
• Monoisotopic Mass: 251.0032439
• SMILES: n12c(sc(n1)c1cc(c(cc1)Cl)N)nnc2
• Canonical SMILES: Clc1ccc(cc1N)c1nn2c(s1)nnc2
• InChI: InChI=1S/C9H6ClN5S/c10-6-2-1-5(3-7(6)11)8-14-15-4-12-13-9(15)16-8/h1-4H,11H2
• InChIKey: KIYYQNNTWGYAHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-{[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}aniline
• IUPAC Traditional name: 2-chloro-5-{[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}aniline
• Synonyms: 5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-chloroaniline

Database IDs

• PubChem SID: 162217165
• PubChem CID: 17219454

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2988111
• LogD (pH = 7.4): 1.2988989
• Log P: 1.2989
• Molar Refractivity: 96.4321 cm^3
• Polarizability: 23.59503 Å^3
• Polar Surface Area: 69.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true