5-benzylsulfanyl-3-(4-chlorophenyl)-1-ethylsulfonyl-1,2,4-triazole

C17H16ClN3O2S2 — CID 1051135

IUPAC5-benzylsulfanyl-3-(4-chlorophenyl)-1-ethylsulfonyl-1,2,4-triazole
SMILESCCS(=O)(=O)n1nc(-c2ccc(Cl)cc2)nc1SCc1ccccc1
InChIInChI=1S/C17H16ClN3O2S2/c1-2-25(22,23)21-17(24-12-13-6-4-3-5-7-13)19-16(20-21)14-8-10-15(18)11-9-14/h3-11H,2,12H2,1H3
InChIKeyJRPKYIYDDOJWRN-UHFFFAOYSA-N
MW393.92 g/mol
LogP4.09
Rot. Bonds6

About 5-benzylsulfanyl-3-(4-chlorophenyl)-1-ethylsulfonyl-1,2,4-triazole

5-benzylsulfanyl-3-(4-chlorophenyl)-1-ethylsulfonyl-1,2,4-triazole (PubChem CID 1051135) has the molecular formula C17H16ClN3O2S2 and a molecular weight of 393.92 g/mol. Its IUPAC name is 5-benzylsulfanyl-3-(4-chlorophenyl)-1-ethylsulfonyl-1,2,4-triazole.

Molecular Properties

Compound Name5-benzylsulfanyl-3-(4-chlorophenyl)-1-ethylsulfonyl-1,2,4-triazole
PubChem CID1051135
Molecular FormulaC17H16ClN3O2S2
Molecular Weight393.92 g/mol
Exact Mass393.04
IUPAC Name5-benzylsulfanyl-3-(4-chlorophenyl)-1-ethylsulfonyl-1,2,4-triazole
SMILESCCS(=O)(=O)n1nc(-c2ccc(Cl)cc2)nc1SCc1ccccc1
InChIInChI=1S/C17H16ClN3O2S2/c1-2-25(22,23)21-17(24-12-13-6-4-3-5-7-13)19-16(20-21)14-8-10-15(18)11-9-14/h3-11H,2,12H2,1H3
InChIKeyJRPKYIYDDOJWRN-UHFFFAOYSA-N
XLogP4.09
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-chlorophenyl)-1-(ethylsulfonyl)-5-(methylthio)-1H-1,2,4-triazole
CID 828742
3-(4-Chloro-benzylsulfanyl)-4-ethyl-5-phenyl-4H-[1,2,4]triazole
CID 804932
5-(benzylthio)-3-(4-chlorophenyl)-1-(methylsulfonyl)-1H-1,2,4-triazole
CID 1051128
3-(2-Chlorophenyl)-4-methyl-5-(2-methylsulfonylphenyl)-1,2,4-triazole
CID 44448580
methyl3-phenyl-1-(phenylsulfonyl)-1H-1,2,4-triazol-5-ylsulfide
CID 828572
3-[2-(4-Chlorophenyl)sulfonylethylsulfanyl]-4-methyl-5-phenyl-1,2,4-triazole
CID 2115140
3-(2-Chlorophenyl)-4-methyl-5-(4-methylsulfonylphenyl)-1,2,4-triazole
CID 44448581
4-[6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]benzenesulfonamide
CID 76321755
3-(2-chlorophenyl)-6-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662686
1-Ethanesulfonyl-5-methylsulfanyl-3-phenyl-1H-[1,2,4]triazole
CID 1088425
5-(benzylthio)-1-(ethylsulfonyl)-3-phenyl-1H-1,2,4-triazole
CID 1288104
3-(4-chlorophenyl)-5-(methylsulfonyl)-1H-1,2,4-triazole
CID 726128

Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-3-(4-chlorophenyl)-1-ethylsulfonyl-1,2,4-triazole?
The IUPAC name of 5-benzylsulfanyl-3-(4-chlorophenyl)-1-ethylsulfonyl-1,2,4-triazole (CID 1051135) is 5-benzylsulfanyl-3-(4-chlorophenyl)-1-ethylsulfonyl-1,2,4-triazole.
What is the SMILES notation for 5-benzylsulfanyl-3-(4-chlorophenyl)-1-ethylsulfonyl-1,2,4-triazole?
The canonical SMILES for 5-benzylsulfanyl-3-(4-chlorophenyl)-1-ethylsulfonyl-1,2,4-triazole is CCS(=O)(=O)n1nc(-c2ccc(Cl)cc2)nc1SCc1ccccc1.
What is the InChIKey of 5-benzylsulfanyl-3-(4-chlorophenyl)-1-ethylsulfonyl-1,2,4-triazole?
The InChIKey is JRPKYIYDDOJWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2S2/c1-2-25(22,23)21-17(24-12-13-6-4-3-5-7-13)19-16(20-21)14-8-10-15(18)11-9-14/h3-11H,2,12H2,1H3.
What are the key properties of 5-benzylsulfanyl-3-(4-chlorophenyl)-1-ethylsulfonyl-1,2,4-triazole?
5-benzylsulfanyl-3-(4-chlorophenyl)-1-ethylsulfonyl-1,2,4-triazole has a molecular weight of 393.92 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-3-(4-chlorophenyl)-1-ethylsulfonyl-1,2,4-triazole is sourced from PubChem (CID 1051135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).