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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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).