1-ethyl-4-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfonylmethyl]triazole

C11H14F3N5O2S — CID 166257966

IUPAC1-ethyl-4-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfonylmethyl]triazole
SMILESCCn1cc(CS(=O)(=O)Cc2cnn(C)c2C(F)(F)F)nn1
InChIInChI=1S/C11H14F3N5O2S/c1-3-19-5-9(16-17-19)7-22(20,21)6-8-4-15-18(2)10(8)11(12,13)14/h4-5H,3,6-7H2,1-2H3
InChIKeyAGOBQNHZLQONCJ-UHFFFAOYSA-N
MW337.33 g/mol
LogP1.17
Rot. Bonds5

About 1-ethyl-4-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfonylmethyl]triazole

1-ethyl-4-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfonylmethyl]triazole (PubChem CID 166257966) has the molecular formula C11H14F3N5O2S and a molecular weight of 337.33 g/mol. Its IUPAC name is 1-ethyl-4-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfonylmethyl]triazole.

Molecular Properties

Compound Name1-ethyl-4-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfonylmethyl]triazole
PubChem CID166257966
Molecular FormulaC11H14F3N5O2S
Molecular Weight337.33 g/mol
Exact Mass337.08
IUPAC Name1-ethyl-4-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfonylmethyl]triazole
SMILESCCn1cc(CS(=O)(=O)Cc2cnn(C)c2C(F)(F)F)nn1
InChIInChI=1S/C11H14F3N5O2S/c1-3-19-5-9(16-17-19)7-22(20,21)6-8-4-15-18(2)10(8)11(12,13)14/h4-5H,3,6-7H2,1-2H3
InChIKeyAGOBQNHZLQONCJ-UHFFFAOYSA-N
XLogP1.17
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-ethyl-4-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfonylmethyl]triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfonylmethyl]triazole?
The IUPAC name of 1-ethyl-4-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfonylmethyl]triazole (CID 166257966) is 1-ethyl-4-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfonylmethyl]triazole.
What is the SMILES notation for 1-ethyl-4-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfonylmethyl]triazole?
The canonical SMILES for 1-ethyl-4-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfonylmethyl]triazole is CCn1cc(CS(=O)(=O)Cc2cnn(C)c2C(F)(F)F)nn1.
What is the InChIKey of 1-ethyl-4-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfonylmethyl]triazole?
The InChIKey is AGOBQNHZLQONCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N5O2S/c1-3-19-5-9(16-17-19)7-22(20,21)6-8-4-15-18(2)10(8)11(12,13)14/h4-5H,3,6-7H2,1-2H3.
What are the key properties of 1-ethyl-4-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfonylmethyl]triazole?
1-ethyl-4-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfonylmethyl]triazole has a molecular weight of 337.33 g/mol, XLogP of 1.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfonylmethyl]triazole is sourced from PubChem (CID 166257966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).