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

C8H16F3N3O — CID 157239190

IUPAC4-ethyl-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one;methane
SMILESC.C.CCn1c(C(F)(F)F)nn(C)c1=O
InChIInChI=1S/C6H8F3N3O.2CH4/c1-3-12-4(6(7,8)9)10-11(2)5(12)13;;/h3H2,1-2H3;2*1H4
InChIKeyAUZRQTCWCLXFCD-UHFFFAOYSA-N
MW227.23 g/mol
LogP1.89
Rot. Bonds1

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

4-ethyl-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one;methane (PubChem CID 157239190) has the molecular formula C8H16F3N3O and a molecular weight of 227.23 g/mol. Its IUPAC name is 4-ethyl-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one;methane.

Molecular Properties

Compound Name4-ethyl-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one;methane
PubChem CID157239190
Molecular FormulaC8H16F3N3O
Molecular Weight227.23 g/mol
Exact Mass227.12
IUPAC Name4-ethyl-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one;methane
SMILESC.C.CCn1c(C(F)(F)F)nn(C)c1=O
InChIInChI=1S/C6H8F3N3O.2CH4/c1-3-12-4(6(7,8)9)10-11(2)5(12)13;;/h3H2,1-2H3;2*1H4
InChIKeyAUZRQTCWCLXFCD-UHFFFAOYSA-N
XLogP1.89
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Ethyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 20731851
4-Butyl-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 20798642
2-Methyl-4-propan-2-yl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 20798644
4-Ethyl-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 22091020
5-(Difluoromethyl)-2,4-dimethyl-1,2,4-triazol-3-one
CID 22091024
5-(Difluoromethyl)-4-ethyl-2-methyl-1,2,4-triazol-3-one
CID 22091026
2,5-Dimethyl-4-(difluoromethyl)-3H-1,2,4-triazole-3-one
CID 22950811
3,4-dimethyl-1-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 121388318
2,4-Dimethyl-5-(trifluoromethyl)-1,2,4-triazol-3-one;ethane
CID 142034991
2-Methyl-4-propyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 149258542
2-Ethyl-4-methyl-1,2,4-triazol-3-one;2-ethyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 158945268
2,4-Dimethyl-5-(trifluoromethyl)-1,2,4-triazol-3-one;methane
CID 160347997

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one;methane?
The IUPAC name of 4-ethyl-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one;methane (CID 157239190) is 4-ethyl-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one;methane.
What is the SMILES notation for 4-ethyl-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one;methane?
The canonical SMILES for 4-ethyl-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one;methane is C.C.CCn1c(C(F)(F)F)nn(C)c1=O.
What is the InChIKey of 4-ethyl-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one;methane?
The InChIKey is AUZRQTCWCLXFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N3O.2CH4/c1-3-12-4(6(7,8)9)10-11(2)5(12)13;;/h3H2,1-2H3;2*1H4.
What are the key properties of 4-ethyl-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one;methane?
4-ethyl-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one;methane has a molecular weight of 227.23 g/mol, XLogP of 1.89, 1 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-(trifluoromethyl)-1,2,4-triazol-3-one;methane is sourced from PubChem (CID 157239190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).