4-ethyl-3-methyl-5-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-1,2,4-triazole

C13H14F3N3O2S — CID 75441683

IUPAC4-ethyl-3-methyl-5-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-1,2,4-triazole
SMILESCCn1c(C)nnc1CS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H14F3N3O2S/c1-3-19-9(2)17-18-12(19)8-22(20,21)11-6-4-5-10(7-11)13(14,15)16/h4-7H,3,8H2,1-2H3
InChIKeyJHTROQBSADEHML-UHFFFAOYSA-N
MW333.34 g/mol
LogP2.60
Rot. Bonds4

About 4-ethyl-3-methyl-5-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-1,2,4-triazole

4-ethyl-3-methyl-5-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-1,2,4-triazole (PubChem CID 75441683) has the molecular formula C13H14F3N3O2S and a molecular weight of 333.34 g/mol. Its IUPAC name is 4-ethyl-3-methyl-5-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-ethyl-3-methyl-5-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-1,2,4-triazole
PubChem CID75441683
Molecular FormulaC13H14F3N3O2S
Molecular Weight333.34 g/mol
Exact Mass333.08
IUPAC Name4-ethyl-3-methyl-5-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-1,2,4-triazole
SMILESCCn1c(C)nnc1CS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H14F3N3O2S/c1-3-19-9(2)17-18-12(19)8-22(20,21)11-6-4-5-10(7-11)13(14,15)16/h4-7H,3,8H2,1-2H3
InChIKeyJHTROQBSADEHML-UHFFFAOYSA-N
XLogP2.60
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-methyl-5-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-1,2,4-triazole?
The IUPAC name of 4-ethyl-3-methyl-5-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-1,2,4-triazole (CID 75441683) is 4-ethyl-3-methyl-5-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-1,2,4-triazole.
What is the SMILES notation for 4-ethyl-3-methyl-5-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-1,2,4-triazole?
The canonical SMILES for 4-ethyl-3-methyl-5-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-1,2,4-triazole is CCn1c(C)nnc1CS(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-ethyl-3-methyl-5-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-1,2,4-triazole?
The InChIKey is JHTROQBSADEHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O2S/c1-3-19-9(2)17-18-12(19)8-22(20,21)11-6-4-5-10(7-11)13(14,15)16/h4-7H,3,8H2,1-2H3.
What are the key properties of 4-ethyl-3-methyl-5-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-1,2,4-triazole?
4-ethyl-3-methyl-5-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-1,2,4-triazole has a molecular weight of 333.34 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-methyl-5-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-1,2,4-triazole is sourced from PubChem (CID 75441683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).