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

• ChemBase ID: 310741
• Molecular Formular: C9H7Cl2N3S
• Molecular Mass: 260.14298
• Monoisotopic Mass: 258.9737736
• SMILES: s1c(nnc1Cc1c(cc(cc1)Cl)Cl)N
• Canonical SMILES: Clc1ccc(c(c1)Cl)Cc1nnc(s1)N
• InChI: InChI=1S/C9H7Cl2N3S/c10-6-2-1-5(7(11)4-6)3-8-13-14-9(12)15-8/h1-2,4H,3H2,(H2,12,14)
• InChIKey: VWFJPGHKRXMPGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2,4-dichlorophenyl)methyl]-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-[(2,4-dichlorophenyl)methyl]-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(2,4-dichlorobenzyl)-1,3,4-thiadiazol-2-amine

Database IDs

• CAS Number: 39181-52-7
• MDL Number: MFCD00469840

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7690957
• LogD (pH = 7.4): 2.7691097
• Log P: 2.76911
• Molar Refractivity: 64.3351 cm^3
• Polarizability: 23.585325 Å^3
• Polar Surface Area: 51.8 Å^2