1-ethylsulfonyl-5-methylsulfanyl-3-phenyl-1,2,4-triazole

C11H13N3O2S2 — CID 1088425

IUPAC1-ethylsulfonyl-5-methylsulfanyl-3-phenyl-1,2,4-triazole
SMILESCCS(=O)(=O)n1nc(-c2ccccc2)nc1SC
InChIInChI=1S/C11H13N3O2S2/c1-3-18(15,16)14-11(17-2)12-10(13-14)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3
InChIKeyVPKOFCURGQARNE-UHFFFAOYSA-N
MW283.38 g/mol
LogP1.86
Rot. Bonds4

About 1-ethylsulfonyl-5-methylsulfanyl-3-phenyl-1,2,4-triazole

1-ethylsulfonyl-5-methylsulfanyl-3-phenyl-1,2,4-triazole (PubChem CID 1088425) has the molecular formula C11H13N3O2S2 and a molecular weight of 283.38 g/mol. Its IUPAC name is 1-ethylsulfonyl-5-methylsulfanyl-3-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name1-ethylsulfonyl-5-methylsulfanyl-3-phenyl-1,2,4-triazole
PubChem CID1088425
Molecular FormulaC11H13N3O2S2
Molecular Weight283.38 g/mol
Exact Mass283.04
IUPAC Name1-ethylsulfonyl-5-methylsulfanyl-3-phenyl-1,2,4-triazole
SMILESCCS(=O)(=O)n1nc(-c2ccccc2)nc1SC
InChIInChI=1S/C11H13N3O2S2/c1-3-18(15,16)14-11(17-2)12-10(13-14)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3
InChIKeyVPKOFCURGQARNE-UHFFFAOYSA-N
XLogP1.86
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-5-methylsulfanyl-3-phenyl-1,2,4-triazole?
The IUPAC name of 1-ethylsulfonyl-5-methylsulfanyl-3-phenyl-1,2,4-triazole (CID 1088425) is 1-ethylsulfonyl-5-methylsulfanyl-3-phenyl-1,2,4-triazole.
What is the SMILES notation for 1-ethylsulfonyl-5-methylsulfanyl-3-phenyl-1,2,4-triazole?
The canonical SMILES for 1-ethylsulfonyl-5-methylsulfanyl-3-phenyl-1,2,4-triazole is CCS(=O)(=O)n1nc(-c2ccccc2)nc1SC.
What is the InChIKey of 1-ethylsulfonyl-5-methylsulfanyl-3-phenyl-1,2,4-triazole?
The InChIKey is VPKOFCURGQARNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S2/c1-3-18(15,16)14-11(17-2)12-10(13-14)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3.
What are the key properties of 1-ethylsulfonyl-5-methylsulfanyl-3-phenyl-1,2,4-triazole?
1-ethylsulfonyl-5-methylsulfanyl-3-phenyl-1,2,4-triazole has a molecular weight of 283.38 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-5-methylsulfanyl-3-phenyl-1,2,4-triazole is sourced from PubChem (CID 1088425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).