4-ethyl-3-methylsulfonyl-5-(trifluoromethyl)-1,2,4-triazole

C6H8F3N3O2S — CID 11085979

IUPAC4-ethyl-3-methylsulfonyl-5-(trifluoromethyl)-1,2,4-triazole
SMILESCCn1c(C(F)(F)F)nnc1S(C)(=O)=O
InChIInChI=1S/C6H8F3N3O2S/c1-3-12-4(6(7,8)9)10-11-5(12)15(2,13)14/h3H2,1-2H3
InChIKeyWQHOWJPICVQSTM-UHFFFAOYSA-N
MW243.21 g/mol
LogP0.72
Rot. Bonds2

About 4-ethyl-3-methylsulfonyl-5-(trifluoromethyl)-1,2,4-triazole

4-ethyl-3-methylsulfonyl-5-(trifluoromethyl)-1,2,4-triazole (PubChem CID 11085979) has the molecular formula C6H8F3N3O2S and a molecular weight of 243.21 g/mol. Its IUPAC name is 4-ethyl-3-methylsulfonyl-5-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-ethyl-3-methylsulfonyl-5-(trifluoromethyl)-1,2,4-triazole
PubChem CID11085979
Molecular FormulaC6H8F3N3O2S
Molecular Weight243.21 g/mol
Exact Mass243.03
IUPAC Name4-ethyl-3-methylsulfonyl-5-(trifluoromethyl)-1,2,4-triazole
SMILESCCn1c(C(F)(F)F)nnc1S(C)(=O)=O
InChIInChI=1S/C6H8F3N3O2S/c1-3-12-4(6(7,8)9)10-11-5(12)15(2,13)14/h3H2,1-2H3
InChIKeyWQHOWJPICVQSTM-UHFFFAOYSA-N
XLogP0.72
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.21
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-methylsulfonyl-5-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 4-ethyl-3-methylsulfonyl-5-(trifluoromethyl)-1,2,4-triazole (CID 11085979) is 4-ethyl-3-methylsulfonyl-5-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 4-ethyl-3-methylsulfonyl-5-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 4-ethyl-3-methylsulfonyl-5-(trifluoromethyl)-1,2,4-triazole is CCn1c(C(F)(F)F)nnc1S(C)(=O)=O.
What is the InChIKey of 4-ethyl-3-methylsulfonyl-5-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is WQHOWJPICVQSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N3O2S/c1-3-12-4(6(7,8)9)10-11-5(12)15(2,13)14/h3H2,1-2H3.
What are the key properties of 4-ethyl-3-methylsulfonyl-5-(trifluoromethyl)-1,2,4-triazole?
4-ethyl-3-methylsulfonyl-5-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 243.21 g/mol, XLogP of 0.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-methylsulfonyl-5-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 11085979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).