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

• ChemBase ID: 15158
• Molecular Formular: C8H5Cl2N3S
• Molecular Mass: 246.1164
• Monoisotopic Mass: 244.95812354
• SMILES: c1(c2sc(nn2)N)cc(c(cc1)Cl)Cl
• Canonical SMILES: Nc1nnc(s1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C8H5Cl2N3S/c9-5-2-1-4(3-6(5)10)7-12-13-8(11)14-7/h1-3H,(H2,11,13)
• InChIKey: QNVGTVGYFLNBOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4-dichlorophenyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(3,4-dichlorophenyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(3,4-Dichloro-phenyl)-[1,3,4]thiadiazol-2-yl-amine; 5-(3,4-dichlorophenyl)-1,3,4-thiadiazol-2-amine

Database IDs

• MDL Number: MFCD01191258
• PubChem SID: 160978465
• PubChem CID: 554213

CALCULATED PROPERTIES

• Acid pKa: 14.84693
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.836469
• LogD (pH = 7.4): 2.8364754
• Log P: 2.8364756
• Molar Refractivity: 70.2741 cm^3
• Polarizability: 22.508307 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false