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

• ChemBase ID: 124784
• Molecular Formular: C9H7Cl2N3OS
• Molecular Mass: 276.14238
• Monoisotopic Mass: 274.96868822
• SMILES: s1c(nnc1COc1c(cc(cc1)Cl)Cl)N
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCc1nnc(s1)N
• InChI: InChI=1S/C9H7Cl2N3OS/c10-5-1-2-7(6(11)3-5)15-4-8-13-14-9(12)16-8/h1-3H,4H2,(H2,12,14)
• InChIKey: GTSLKQLOFRYRTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219137
• PubChem CID: 811169

CALCULATED PROPERTIES

• Acid pKa: 14.09303
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4516718
• LogD (pH = 7.4): 2.4516735
• Log P: 2.4516735
• Molar Refractivity: 65.5753 cm^3
• Polarizability: 24.417961 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true