5-[(chloromethyl)sulfanyl]-1-phenyl-1H-1,2,3,4-tetrazole

• ChemBase ID: 83434
• Molecular Formular: C8H7ClN4S
• Molecular Mass: 226.68598
• Monoisotopic Mass: 226.00799492
• SMILES: n1(c2ccccc2)c(nnn1)SCCl
• Canonical SMILES: ClCSc1nnnn1c1ccccc1
• InChI: InChI=1S/C8H7ClN4S/c9-6-14-8-10-11-12-13(8)7-4-2-1-3-5-7/h1-5H,6H2
• InChIKey: UHLZYOFBISYKRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(chloromethyl)sulfanyl]-1-phenyl-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-[(chloromethyl)sulfanyl]-1-phenyl-1,2,3,4-tetrazole
• Synonyms: 5-[(chloromethyl)thio]-1-phenyl-1H-1,2,3,4-tetraazole

Database IDs

• MDL Number: MFCD00101179
• PubChem SID: 162070552
• PubChem CID: 2780287

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6329842
• LogD (pH = 7.4): 2.6329842
• Log P: 2.6329842
• Molar Refractivity: 59.7123 cm^3
• Polarizability: 22.419975 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true