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

C11H17F3N6O2 — CID 158945268

IUPAC2-ethyl-4-methyl-1,2,4-triazol-3-one;2-ethyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCCn1nc(C(F)(F)F)n(C)c1=O.CCn1ncn(C)c1=O
InChIInChI=1S/C6H8F3N3O.C5H9N3O/c1-3-12-5(13)11(2)4(10-12)6(7,8)9;1-3-8-5(9)7(2)4-6-8/h3H2,1-2H3;4H,3H2,1-2H3
InChIKeyJKTAINWGTCCAIH-UHFFFAOYSA-N
MW322.29 g/mol
LogP0.22
Rot. Bonds2

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

2-ethyl-4-methyl-1,2,4-triazol-3-one;2-ethyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 158945268) has the molecular formula C11H17F3N6O2 and a molecular weight of 322.29 g/mol. Its IUPAC name is 2-ethyl-4-methyl-1,2,4-triazol-3-one;2-ethyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-ethyl-4-methyl-1,2,4-triazol-3-one;2-ethyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID158945268
Molecular FormulaC11H17F3N6O2
Molecular Weight322.29 g/mol
Exact Mass322.14
IUPAC Name2-ethyl-4-methyl-1,2,4-triazol-3-one;2-ethyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCCn1nc(C(F)(F)F)n(C)c1=O.CCn1ncn(C)c1=O
InChIInChI=1S/C6H8F3N3O.C5H9N3O/c1-3-12-5(13)11(2)4(10-12)6(7,8)9;1-3-8-5(9)7(2)4-6-8/h3H2,1-2H3;4H,3H2,1-2H3
InChIKeyJKTAINWGTCCAIH-UHFFFAOYSA-N
XLogP0.22
TPSA79.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-ethyl-4-methyl-1,2,4-triazol-3-one;2-ethyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one with MolForge

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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
4-Ethyl-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one;methane
CID 157239190
1-(2,2-difluoroethyl)-3,4-dimethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953680

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-methyl-1,2,4-triazol-3-one;2-ethyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-ethyl-4-methyl-1,2,4-triazol-3-one;2-ethyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (CID 158945268) is 2-ethyl-4-methyl-1,2,4-triazol-3-one;2-ethyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-ethyl-4-methyl-1,2,4-triazol-3-one;2-ethyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-ethyl-4-methyl-1,2,4-triazol-3-one;2-ethyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is CCn1nc(C(F)(F)F)n(C)c1=O.CCn1ncn(C)c1=O.
What is the InChIKey of 2-ethyl-4-methyl-1,2,4-triazol-3-one;2-ethyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is JKTAINWGTCCAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N3O.C5H9N3O/c1-3-12-5(13)11(2)4(10-12)6(7,8)9;1-3-8-5(9)7(2)4-6-8/h3H2,1-2H3;4H,3H2,1-2H3.
What are the key properties of 2-ethyl-4-methyl-1,2,4-triazol-3-one;2-ethyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
2-ethyl-4-methyl-1,2,4-triazol-3-one;2-ethyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 322.29 g/mol, XLogP of 0.22, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-methyl-1,2,4-triazol-3-one;2-ethyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 158945268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).