3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-4-methyl-5-phenyl-1,2,4-triazole

C17H16ClN3O2S2 — CID 2115140

IUPAC3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-4-methyl-5-phenyl-1,2,4-triazole
SMILESCn1c(SCCS(=O)(=O)c2ccc(Cl)cc2)nnc1-c1ccccc1
InChIInChI=1S/C17H16ClN3O2S2/c1-21-16(13-5-3-2-4-6-13)19-20-17(21)24-11-12-25(22,23)15-9-7-14(18)8-10-15/h2-10H,11-12H2,1H3
InChIKeyKWABQAVZNIXYGF-UHFFFAOYSA-N
MW393.92 g/mol
LogP3.70
Rot. Bonds6

About 3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-4-methyl-5-phenyl-1,2,4-triazole

3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-4-methyl-5-phenyl-1,2,4-triazole (PubChem CID 2115140) has the molecular formula C17H16ClN3O2S2 and a molecular weight of 393.92 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-4-methyl-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-4-methyl-5-phenyl-1,2,4-triazole
PubChem CID2115140
Molecular FormulaC17H16ClN3O2S2
Molecular Weight393.92 g/mol
Exact Mass393.04
IUPAC Name3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-4-methyl-5-phenyl-1,2,4-triazole
SMILESCn1c(SCCS(=O)(=O)c2ccc(Cl)cc2)nnc1-c1ccccc1
InChIInChI=1S/C17H16ClN3O2S2/c1-21-16(13-5-3-2-4-6-13)19-20-17(21)24-11-12-25(22,23)15-9-7-14(18)8-10-15/h2-10H,11-12H2,1H3
InChIKeyKWABQAVZNIXYGF-UHFFFAOYSA-N
XLogP3.70
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 ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-Benzyl-3-[(2-Chlorobenzyl)sulfanyl]-5-Thiophen-2-Yl-4h-1,2,4-Triazole
CID 18288125
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
4-Benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-(2-thienyl)-1,2,4-triazole
CID 11153733
3-(2-Chlorophenyl)-4-methyl-5-(2-methylsulfonylphenyl)-1,2,4-triazole
CID 44448580
benzyl 3-(4-chlorophenyl)-1-(ethylsulfonyl)-1H-1,2,4-triazol-5-yl sulfide
CID 1051135
N,N-diethyl-3-[5-(ethylthio)-4-(phenylmethyl)-1,2,4-triazol-3-yl]benzenesulfonamide
CID 2547678
3-[4-benzyl-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 2547683
4-Benzyl-3-[(2-chlorophenyl)methylsulfanyl]-5-(3-thienyl)-1,2,4-triazole
CID 24882534
3-(2-Chlorophenyl)-4-methyl-5-(4-methylsulfonylphenyl)-1,2,4-triazole
CID 44448581
3-(3-chlorophenyl)-5-(4-(2-(ethylsulfonyl)ethyl)bicyclo[2.2.2]octan-1-yl)-4-methyl-4H-1,2,4-triazole
CID 54580243

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-4-methyl-5-phenyl-1,2,4-triazole?
The IUPAC name of 3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-4-methyl-5-phenyl-1,2,4-triazole (CID 2115140) is 3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-4-methyl-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-4-methyl-5-phenyl-1,2,4-triazole?
The canonical SMILES for 3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-4-methyl-5-phenyl-1,2,4-triazole is Cn1c(SCCS(=O)(=O)c2ccc(Cl)cc2)nnc1-c1ccccc1.
What is the InChIKey of 3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-4-methyl-5-phenyl-1,2,4-triazole?
The InChIKey is KWABQAVZNIXYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2S2/c1-21-16(13-5-3-2-4-6-13)19-20-17(21)24-11-12-25(22,23)15-9-7-14(18)8-10-15/h2-10H,11-12H2,1H3.
What are the key properties of 3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-4-methyl-5-phenyl-1,2,4-triazole?
3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-4-methyl-5-phenyl-1,2,4-triazole has a molecular weight of 393.92 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-4-methyl-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 2115140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).