2,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazol-3-one;ethane

C7H12F3N3O — CID 142034991

IUPAC2,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazol-3-one;ethane
SMILESCC.Cn1nc(C(F)(F)F)n(C)c1=O
InChIInChI=1S/C5H6F3N3O.C2H6/c1-10-3(5(6,7)8)9-11(2)4(10)12;1-2/h1-2H3;1-2H3
InChIKeyHOKGKTKBAXYHFM-UHFFFAOYSA-N
MW211.19 g/mol
LogP1.16
Rot. Bonds

About 2,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazol-3-one;ethane

2,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazol-3-one;ethane (PubChem CID 142034991) has the molecular formula C7H12F3N3O and a molecular weight of 211.19 g/mol. Its IUPAC name is 2,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazol-3-one;ethane.

Molecular Properties

Compound Name2,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazol-3-one;ethane
PubChem CID142034991
Molecular FormulaC7H12F3N3O
Molecular Weight211.19 g/mol
Exact Mass211.09
IUPAC Name2,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazol-3-one;ethane
SMILESCC.Cn1nc(C(F)(F)F)n(C)c1=O
InChIInChI=1S/C5H6F3N3O.C2H6/c1-10-3(5(6,7)8)9-11(2)4(10)12;1-2/h1-2H3;1-2H3
InChIKeyHOKGKTKBAXYHFM-UHFFFAOYSA-N
XLogP1.16
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.19
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3H-1,2,4-Triazol-3-one, 2,4-dihydro-2,4,5-trimethyl-
CID 143499
4-(Difluoromethyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 20713552
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
2-Methyl-4-(propan-2-ylideneamino)-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 20798646
1,4-dimethyl-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 22091014
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
5-Tert-butyl-4-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one
CID 59305269

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazol-3-one;ethane?
The IUPAC name of 2,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazol-3-one;ethane (CID 142034991) is 2,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazol-3-one;ethane.
What is the SMILES notation for 2,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazol-3-one;ethane?
The canonical SMILES for 2,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazol-3-one;ethane is CC.Cn1nc(C(F)(F)F)n(C)c1=O.
What is the InChIKey of 2,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazol-3-one;ethane?
The InChIKey is HOKGKTKBAXYHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3N3O.C2H6/c1-10-3(5(6,7)8)9-11(2)4(10)12;1-2/h1-2H3;1-2H3.
What are the key properties of 2,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazol-3-one;ethane?
2,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazol-3-one;ethane has a molecular weight of 211.19 g/mol, XLogP of 1.16, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazol-3-one;ethane is sourced from PubChem (CID 142034991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).