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

C12H12F3N3O — CID 3075982

IUPAC4-ethyl-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one
SMILESCCn1c(-c2cccc(C(F)(F)F)c2)nn(C)c1=O
InChIInChI=1S/C12H12F3N3O/c1-3-18-10(16-17(2)11(18)19)8-5-4-6-9(7-8)12(13,14)15/h4-7H,3H2,1-2H3
InChIKeyRXZLOYRZINIUKZ-UHFFFAOYSA-N
MW271.24 g/mol
LogP2.29
Rot. Bonds2

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

4-ethyl-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one (PubChem CID 3075982) has the molecular formula C12H12F3N3O and a molecular weight of 271.24 g/mol. Its IUPAC name is 4-ethyl-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one
PubChem CID3075982
Molecular FormulaC12H12F3N3O
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Name4-ethyl-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one
SMILESCCn1c(-c2cccc(C(F)(F)F)c2)nn(C)c1=O
InChIInChI=1S/C12H12F3N3O/c1-3-18-10(16-17(2)11(18)19)8-5-4-6-9(7-8)12(13,14)15/h4-7H,3H2,1-2H3
InChIKeyRXZLOYRZINIUKZ-UHFFFAOYSA-N
XLogP2.29
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one (CID 3075982) is 4-ethyl-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one is CCn1c(-c2cccc(C(F)(F)F)c2)nn(C)c1=O.
What is the InChIKey of 4-ethyl-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one?
The InChIKey is RXZLOYRZINIUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O/c1-3-18-10(16-17(2)11(18)19)8-5-4-6-9(7-8)12(13,14)15/h4-7H,3H2,1-2H3.
What are the key properties of 4-ethyl-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one?
4-ethyl-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one has a molecular weight of 271.24 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 3075982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).