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

C11H10F3N3O — CID 3075980

IUPAC4-ethyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
SMILESCCn1c(-c2cccc(C(F)(F)F)c2)n[nH]c1=O
InChIInChI=1S/C11H10F3N3O/c1-2-17-9(15-16-10(17)18)7-4-3-5-8(6-7)11(12,13)14/h3-6H,2H2,1H3,(H,16,18)
InChIKeyMTGXJWRECSAOKX-UHFFFAOYSA-N
MW257.22 g/mol
LogP2.28
Rot. Bonds2

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

4-ethyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 3075980) has the molecular formula C11H10F3N3O and a molecular weight of 257.22 g/mol. Its IUPAC name is 4-ethyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
PubChem CID3075980
Molecular FormulaC11H10F3N3O
Molecular Weight257.22 g/mol
Exact Mass257.08
IUPAC Name4-ethyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
SMILESCCn1c(-c2cccc(C(F)(F)F)c2)n[nH]c1=O
InChIInChI=1S/C11H10F3N3O/c1-2-17-9(15-16-10(17)18)7-4-3-5-8(6-7)11(12,13)14/h3-6H,2H2,1H3,(H,16,18)
InChIKeyMTGXJWRECSAOKX-UHFFFAOYSA-N
XLogP2.28
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.22
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one (CID 3075980) is 4-ethyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one is CCn1c(-c2cccc(C(F)(F)F)c2)n[nH]c1=O.
What is the InChIKey of 4-ethyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
The InChIKey is MTGXJWRECSAOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O/c1-2-17-9(15-16-10(17)18)7-4-3-5-8(6-7)11(12,13)14/h3-6H,2H2,1H3,(H,16,18).
What are the key properties of 4-ethyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
4-ethyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 257.22 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 3075980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).