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

C5H6F3N3 — CID 20592699

IUPAC5-ethyl-3-(trifluoromethyl)-1H-1,2,4-triazole
SMILESCCc1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C5H6F3N3/c1-2-3-9-4(11-10-3)5(6,7)8/h2H2,1H3,(H,9,10,11)
InChIKeyXCMFMABSVYLASO-UHFFFAOYSA-N
MW165.12 g/mol
LogP1.39
Rot. Bonds1

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

5-ethyl-3-(trifluoromethyl)-1H-1,2,4-triazole (PubChem CID 20592699) has the molecular formula C5H6F3N3 and a molecular weight of 165.12 g/mol. Its IUPAC name is 5-ethyl-3-(trifluoromethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-ethyl-3-(trifluoromethyl)-1H-1,2,4-triazole
PubChem CID20592699
Molecular FormulaC5H6F3N3
Molecular Weight165.12 g/mol
Exact Mass165.05
IUPAC Name5-ethyl-3-(trifluoromethyl)-1H-1,2,4-triazole
SMILESCCc1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C5H6F3N3/c1-2-3-9-4(11-10-3)5(6,7)8/h2H2,1H3,(H,9,10,11)
InChIKeyXCMFMABSVYLASO-UHFFFAOYSA-N
XLogP1.39
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.12
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-(trifluoromethyl)-1H-1,2,4-triazole?
The IUPAC name of 5-ethyl-3-(trifluoromethyl)-1H-1,2,4-triazole (CID 20592699) is 5-ethyl-3-(trifluoromethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-ethyl-3-(trifluoromethyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-ethyl-3-(trifluoromethyl)-1H-1,2,4-triazole is CCc1nc(C(F)(F)F)n[nH]1.
What is the InChIKey of 5-ethyl-3-(trifluoromethyl)-1H-1,2,4-triazole?
The InChIKey is XCMFMABSVYLASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3N3/c1-2-3-9-4(11-10-3)5(6,7)8/h2H2,1H3,(H,9,10,11).
What are the key properties of 5-ethyl-3-(trifluoromethyl)-1H-1,2,4-triazole?
5-ethyl-3-(trifluoromethyl)-1H-1,2,4-triazole has a molecular weight of 165.12 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-(trifluoromethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 20592699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).