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

• ChemBase ID: 264575
• Molecular Formular: C8H6ClN3S
• Molecular Mass: 211.67134
• Monoisotopic Mass: 210.99709589
• SMILES: s1c(nnc1N)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1nnc(s1)N
• InChI: InChI=1S/C8H6ClN3S/c9-6-3-1-2-5(4-6)7-11-12-8(10)13-7/h1-4H,(H2,10,12)
• InChIKey: JVPYRGXPTAPRJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02664059
• PubChem SID: 164320485
• PubChem CID: 2772306

CALCULATED PROPERTIES

• Polarizability: 20.544878 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 14.842596
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2324245
• LogD (pH = 7.4): 2.2324307
• Log P: 2.232431
• Molar Refractivity: 65.4693 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.358

Product Information

• Purity: 95%