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

• ChemBase ID: 13319
• Molecular Formular: C9H8ClN3OS
• Molecular Mass: 241.69732
• Monoisotopic Mass: 241.00766057
• SMILES: s1c(nnc1COc1ccc(Cl)cc1)N
• Canonical SMILES: Clc1ccc(cc1)OCc1nnc(s1)N
• InChI: InChI=1S/C9H8ClN3OS/c10-6-1-3-7(4-2-6)14-5-8-12-13-9(11)15-8/h1-4H,5H2,(H2,11,13)
• InChIKey: JHSPMGLZUKMLBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenoxymethyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(4-chlorophenoxymethyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(4-Chloro-phenoxymethyl)-[1,3,4]thiadiazol-2-yl-amine; 5-((4-chlorophenoxy)methyl)-1,3,4-thiadiazol-2-amine

Database IDs

• MDL Number: MFCD01043767
• PubChem SID: 160976626
• PubChem CID: 747906

CALCULATED PROPERTIES

• Acid pKa: 14.093033
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8476272
• LogD (pH = 7.4): 1.8476288
• Log P: 1.847629
• Molar Refractivity: 60.7705 cm^3
• Polarizability: 22.443632 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false