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

C5H6F3N3O — CID 11084494

IUPAC4-ethyl-3-(trifluoromethyl)-1H-1,2,4-triazol-5-one
SMILESCCn1c(C(F)(F)F)n[nH]c1=O
InChIInChI=1S/C5H6F3N3O/c1-2-11-3(5(6,7)8)9-10-4(11)12/h2H2,1H3,(H,10,12)
InChIKeyBOBMLXIVWLATRN-UHFFFAOYSA-N
MW181.12 g/mol
LogP0.61
Rot. Bonds1

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

4-ethyl-3-(trifluoromethyl)-1H-1,2,4-triazol-5-one (PubChem CID 11084494) has the molecular formula C5H6F3N3O and a molecular weight of 181.12 g/mol. Its IUPAC name is 4-ethyl-3-(trifluoromethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-(trifluoromethyl)-1H-1,2,4-triazol-5-one
PubChem CID11084494
Molecular FormulaC5H6F3N3O
Molecular Weight181.12 g/mol
Exact Mass181.05
IUPAC Name4-ethyl-3-(trifluoromethyl)-1H-1,2,4-triazol-5-one
SMILESCCn1c(C(F)(F)F)n[nH]c1=O
InChIInChI=1S/C5H6F3N3O/c1-2-11-3(5(6,7)8)9-10-4(11)12/h2H2,1H3,(H,10,12)
InChIKeyBOBMLXIVWLATRN-UHFFFAOYSA-N
XLogP0.61
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.12
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(trifluoromethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-(trifluoromethyl)-1H-1,2,4-triazol-5-one (CID 11084494) is 4-ethyl-3-(trifluoromethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-(trifluoromethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-(trifluoromethyl)-1H-1,2,4-triazol-5-one is CCn1c(C(F)(F)F)n[nH]c1=O.
What is the InChIKey of 4-ethyl-3-(trifluoromethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is BOBMLXIVWLATRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3N3O/c1-2-11-3(5(6,7)8)9-10-4(11)12/h2H2,1H3,(H,10,12).
What are the key properties of 4-ethyl-3-(trifluoromethyl)-1H-1,2,4-triazol-5-one?
4-ethyl-3-(trifluoromethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 181.12 g/mol, XLogP of 0.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(trifluoromethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 11084494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).