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

C11H12ClN3O2S2 — CID 828742

IUPAC3-(4-chlorophenyl)-1-ethylsulfonyl-5-methylsulfanyl-1,2,4-triazole
SMILESCCS(=O)(=O)n1nc(-c2ccc(Cl)cc2)nc1SC
InChIInChI=1S/C11H12ClN3O2S2/c1-3-19(16,17)15-11(18-2)13-10(14-15)8-4-6-9(12)7-5-8/h4-7H,3H2,1-2H3
InChIKeyOXHDGQFMAJFGBV-UHFFFAOYSA-N
MW317.82 g/mol
LogP2.52
Rot. Bonds4

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

3-(4-chlorophenyl)-1-ethylsulfonyl-5-methylsulfanyl-1,2,4-triazole (PubChem CID 828742) has the molecular formula C11H12ClN3O2S2 and a molecular weight of 317.82 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-ethylsulfonyl-5-methylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-ethylsulfonyl-5-methylsulfanyl-1,2,4-triazole
PubChem CID828742
Molecular FormulaC11H12ClN3O2S2
Molecular Weight317.82 g/mol
Exact Mass317.01
IUPAC Name3-(4-chlorophenyl)-1-ethylsulfonyl-5-methylsulfanyl-1,2,4-triazole
SMILESCCS(=O)(=O)n1nc(-c2ccc(Cl)cc2)nc1SC
InChIInChI=1S/C11H12ClN3O2S2/c1-3-19(16,17)15-11(18-2)13-10(14-15)8-4-6-9(12)7-5-8/h4-7H,3H2,1-2H3
InChIKeyOXHDGQFMAJFGBV-UHFFFAOYSA-N
XLogP2.52
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-ethylsulfonyl-5-methylsulfanyl-1,2,4-triazole?
The IUPAC name of 3-(4-chlorophenyl)-1-ethylsulfonyl-5-methylsulfanyl-1,2,4-triazole (CID 828742) is 3-(4-chlorophenyl)-1-ethylsulfonyl-5-methylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 3-(4-chlorophenyl)-1-ethylsulfonyl-5-methylsulfanyl-1,2,4-triazole?
The canonical SMILES for 3-(4-chlorophenyl)-1-ethylsulfonyl-5-methylsulfanyl-1,2,4-triazole is CCS(=O)(=O)n1nc(-c2ccc(Cl)cc2)nc1SC.
What is the InChIKey of 3-(4-chlorophenyl)-1-ethylsulfonyl-5-methylsulfanyl-1,2,4-triazole?
The InChIKey is OXHDGQFMAJFGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O2S2/c1-3-19(16,17)15-11(18-2)13-10(14-15)8-4-6-9(12)7-5-8/h4-7H,3H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-1-ethylsulfonyl-5-methylsulfanyl-1,2,4-triazole?
3-(4-chlorophenyl)-1-ethylsulfonyl-5-methylsulfanyl-1,2,4-triazole has a molecular weight of 317.82 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-ethylsulfonyl-5-methylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 828742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).