4-(4-chlorophenyl)-1,2,3-thiadiazol-5-amine

• ChemBase ID: 83161
• Molecular Formular: C8H6ClN3S
• Molecular Mass: 211.67134
• Monoisotopic Mass: 210.99709589
• SMILES: n1nc(c(s1)N)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1nnsc1N
• InChI: InChI=1S/C8H6ClN3S/c9-6-3-1-5(2-4-6)7-8(10)13-12-11-7/h1-4H,10H2
• InChIKey: CWWWFWUOEYNACY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-1,2,3-thiadiazol-5-amine
• IUPAC Traditional name: 4-(4-chlorophenyl)-1,2,3-thiadiazol-5-amine
• Synonyms: 4-(4-Chlorophenyl)-1,2,3-thiadiazol-5-amine

Database IDs

• CAS Number: 388088-77-5
• MDL Number: MFCD03407306
• PubChem SID: 162070280
• PubChem CID: 2779741

CALCULATED PROPERTIES

• Acid pKa: 16.477587
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5361352
• LogD (pH = 7.4): 2.5361733
• Log P: 2.5361738
• Molar Refractivity: 53.7853 cm^3
• Polarizability: 21.206833 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true