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

• ChemBase ID: 11013
• Molecular Formular: C9H8ClN3S
• Molecular Mass: 225.69792
• Monoisotopic Mass: 225.01274595
• SMILES: s1c(nnc1N)Cc1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)Cc1nnc(s1)N
• InChI: InChI=1S/C9H8ClN3S/c10-7-3-1-6(2-4-7)5-8-12-13-9(11)14-8/h1-4H,5H2,(H2,11,13)
• InChIKey: BFEQYHQYYNNVEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(4-chlorobenzyl)-1,3,4-thiadiazol-2-amine; 5-(4-Chlorobenzyl)[1,3,4]thiadiazol-2-ylamine

Database IDs

• CAS Number: 39181-43-6
• MDL Number: MFCD00090499
• PubChem SID: 160974320
• PubChem CID: 702289

CALCULATED PROPERTIES

• Acid pKa: 14.88213
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.16505
• LogD (pH = 7.4): 2.165065
• Log P: 2.1650653
• Molar Refractivity: 59.5303 cm^3
• Polarizability: 21.640896 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false