1-[2-(4-chlorophenyl)-2-methylsulfonylethyl]-1,2,4-triazole

C11H12ClN3O2S — CID 154227626

IUPAC1-[2-(4-chlorophenyl)-2-methylsulfonylethyl]-1,2,4-triazole
SMILESCS(=O)(=O)C(Cn1cncn1)c1ccc(Cl)cc1
InChIInChI=1S/C11H12ClN3O2S/c1-18(16,17)11(6-15-8-13-7-14-15)9-2-4-10(12)5-3-9/h2-5,7-8,11H,6H2,1H3
InChIKeyBWQJXYLYTXCEDM-UHFFFAOYSA-N
MW285.76 g/mol
LogP1.72
Rot. Bonds4

About 1-[2-(4-chlorophenyl)-2-methylsulfonylethyl]-1,2,4-triazole

1-[2-(4-chlorophenyl)-2-methylsulfonylethyl]-1,2,4-triazole (PubChem CID 154227626) has the molecular formula C11H12ClN3O2S and a molecular weight of 285.76 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-2-methylsulfonylethyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-2-methylsulfonylethyl]-1,2,4-triazole
PubChem CID154227626
Molecular FormulaC11H12ClN3O2S
Molecular Weight285.76 g/mol
Exact Mass285.03
IUPAC Name1-[2-(4-chlorophenyl)-2-methylsulfonylethyl]-1,2,4-triazole
SMILESCS(=O)(=O)C(Cn1cncn1)c1ccc(Cl)cc1
InChIInChI=1S/C11H12ClN3O2S/c1-18(16,17)11(6-15-8-13-7-14-15)9-2-4-10(12)5-3-9/h2-5,7-8,11H,6H2,1H3
InChIKeyBWQJXYLYTXCEDM-UHFFFAOYSA-N
XLogP1.72
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.76
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-chlorophenyl)-3-methylpent-4-enyl]-1,2,4-triazole
CID 175710478
1-[(3R)-3-(4-chlorophenyl)pentyl]-1,2,4-triazole
CID 25170664
(2S)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one
CID 7445064
tris(4-chlorophenyl)-(1,2,4-triazol-1-ylmethyl)silane
CID 13474657
1-[(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1,2,4-triazole
CID 4210279
[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 5-bromo-2-fluorobenzoate
CID 78903841
[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 2,3-dihydrofuran-4-carboxylate
CID 71988177
2-(4-chlorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol;hydrate
CID 70527557
1-(4-chlorophenyl)sulfonyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]piperidine-4-carboxamide
CID 60518157
2-(2,4-dichlorophenyl)-N,N-dimethyl-3-(1,2,4-triazol-1-yl)propan-1-amine
CID 23634981
1-[2-(4-chlorophenyl)phenyl]-2-(1,2,4-triazol-1-yl)ethanol
CID 20525182
4-bromo-4-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-2-methylsulfonylethyl]-1,2,4-triazole?
The IUPAC name of 1-[2-(4-chlorophenyl)-2-methylsulfonylethyl]-1,2,4-triazole (CID 154227626) is 1-[2-(4-chlorophenyl)-2-methylsulfonylethyl]-1,2,4-triazole.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-2-methylsulfonylethyl]-1,2,4-triazole?
The canonical SMILES for 1-[2-(4-chlorophenyl)-2-methylsulfonylethyl]-1,2,4-triazole is CS(=O)(=O)C(Cn1cncn1)c1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-2-methylsulfonylethyl]-1,2,4-triazole?
The InChIKey is BWQJXYLYTXCEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O2S/c1-18(16,17)11(6-15-8-13-7-14-15)9-2-4-10(12)5-3-9/h2-5,7-8,11H,6H2,1H3.
What are the key properties of 1-[2-(4-chlorophenyl)-2-methylsulfonylethyl]-1,2,4-triazole?
1-[2-(4-chlorophenyl)-2-methylsulfonylethyl]-1,2,4-triazole has a molecular weight of 285.76 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-2-methylsulfonylethyl]-1,2,4-triazole is sourced from PubChem (CID 154227626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).