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

C5H6F3N3O — CID 162568021

IUPAC2-ethyl-5-(trifluoromethyl)-4H-1,2,4-triazol-3-one
SMILESCCn1nc(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C5H6F3N3O/c1-2-11-4(12)9-3(10-11)5(6,7)8/h2H2,1H3,(H,9,10,12)
InChIKeyOERSCYJDVGGTRO-UHFFFAOYSA-N
MW181.12 g/mol
LogP0.61
Rot. Bonds1

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

2-ethyl-5-(trifluoromethyl)-4H-1,2,4-triazol-3-one (PubChem CID 162568021) has the molecular formula C5H6F3N3O and a molecular weight of 181.12 g/mol. Its IUPAC name is 2-ethyl-5-(trifluoromethyl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-ethyl-5-(trifluoromethyl)-4H-1,2,4-triazol-3-one
PubChem CID162568021
Molecular FormulaC5H6F3N3O
Molecular Weight181.12 g/mol
Exact Mass181.05
IUPAC Name2-ethyl-5-(trifluoromethyl)-4H-1,2,4-triazol-3-one
SMILESCCn1nc(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C5H6F3N3O/c1-2-11-4(12)9-3(10-11)5(6,7)8/h2H2,1H3,(H,9,10,12)
InChIKeyOERSCYJDVGGTRO-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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Related Compounds

2-Ethyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 20731851
3,4-dimethyl-1-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 121388318
5-(Difluoromethyl)-2-methyl-1H-1,2,4-triazol-3(2H)-one
CID 135838251
2-(difluoromethyl)-5-methyl-4H-1,2,4-triazol-3-one
CID 136027759
2-(2,2,2-trifluoroethyl)-4H-1,2,4-triazol-3-one
CID 136128242
1-Methyl-3-(trifluoromethyl)-1H-1,2,4-triazol-5-ol
CID 136174480
2-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-4H-1,2,4-triazol-3-one
CID 136405859
2-(fluoromethyl)-5-methyl-4H-1,2,4-triazol-3-one
CID 141030861
1-(2,2-difluoroethyl)-3,4-dimethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953680
2-(2-aminoethyl)-5-(trifluoromethyl)-4H-1,2,4-triazol-3-one
CID 136313229
2-[2-(methylamino)ethyl]-5-(trifluoromethyl)-4H-1,2,4-triazol-3-one
CID 136313269
2-ethyl-5-methyl-4H-1,2,4-triazol-3-one
CID 135722089

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-(trifluoromethyl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-ethyl-5-(trifluoromethyl)-4H-1,2,4-triazol-3-one (CID 162568021) is 2-ethyl-5-(trifluoromethyl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-ethyl-5-(trifluoromethyl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-ethyl-5-(trifluoromethyl)-4H-1,2,4-triazol-3-one is CCn1nc(C(F)(F)F)[nH]c1=O.
What is the InChIKey of 2-ethyl-5-(trifluoromethyl)-4H-1,2,4-triazol-3-one?
The InChIKey is OERSCYJDVGGTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3N3O/c1-2-11-4(12)9-3(10-11)5(6,7)8/h2H2,1H3,(H,9,10,12).
What are the key properties of 2-ethyl-5-(trifluoromethyl)-4H-1,2,4-triazol-3-one?
2-ethyl-5-(trifluoromethyl)-4H-1,2,4-triazol-3-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 2-ethyl-5-(trifluoromethyl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 162568021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).