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

C11H13N3O2S — CID 3087994

IUPAC3-ethylsulfonyl-4-methyl-5-phenyl-1,2,4-triazole
SMILESCCS(=O)(=O)c1nnc(-c2ccccc2)n1C
InChIInChI=1S/C11H13N3O2S/c1-3-17(15,16)11-13-12-10(14(11)2)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3
InChIKeyKGRKSAKMQXDVHO-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.28
Rot. Bonds3

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

3-ethylsulfonyl-4-methyl-5-phenyl-1,2,4-triazole (PubChem CID 3087994) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 3-ethylsulfonyl-4-methyl-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-ethylsulfonyl-4-methyl-5-phenyl-1,2,4-triazole
PubChem CID3087994
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name3-ethylsulfonyl-4-methyl-5-phenyl-1,2,4-triazole
SMILESCCS(=O)(=O)c1nnc(-c2ccccc2)n1C
InChIInChI=1S/C11H13N3O2S/c1-3-17(15,16)11-13-12-10(14(11)2)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3
InChIKeyKGRKSAKMQXDVHO-UHFFFAOYSA-N
XLogP1.28
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-4-methyl-5-phenyl-1,2,4-triazole?
The IUPAC name of 3-ethylsulfonyl-4-methyl-5-phenyl-1,2,4-triazole (CID 3087994) is 3-ethylsulfonyl-4-methyl-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-ethylsulfonyl-4-methyl-5-phenyl-1,2,4-triazole?
The canonical SMILES for 3-ethylsulfonyl-4-methyl-5-phenyl-1,2,4-triazole is CCS(=O)(=O)c1nnc(-c2ccccc2)n1C.
What is the InChIKey of 3-ethylsulfonyl-4-methyl-5-phenyl-1,2,4-triazole?
The InChIKey is KGRKSAKMQXDVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-3-17(15,16)11-13-12-10(14(11)2)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3.
What are the key properties of 3-ethylsulfonyl-4-methyl-5-phenyl-1,2,4-triazole?
3-ethylsulfonyl-4-methyl-5-phenyl-1,2,4-triazole has a molecular weight of 251.31 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-4-methyl-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 3087994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).