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

C7H14F3N3O — CID 160715370

IUPAC2,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazol-3-one;methane
SMILESC.C.Cn1nc(C(F)(F)F)n(C)c1=O
InChIInChI=1S/C5H6F3N3O.2CH4/c1-10-3(5(6,7)8)9-11(2)4(10)12;;/h1-2H3;2*1H4
InChIKeyRSJXNHUIURKIOZ-UHFFFAOYSA-N
MW213.20 g/mol
LogP1.41
Rot. Bonds

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

2,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazol-3-one;methane (PubChem CID 160715370) has the molecular formula C7H14F3N3O and a molecular weight of 213.20 g/mol. Its IUPAC name is 2,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazol-3-one;methane.

Molecular Properties

Compound Name2,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazol-3-one;methane
PubChem CID160715370
Molecular FormulaC7H14F3N3O
Molecular Weight213.20 g/mol
Exact Mass213.11
IUPAC Name2,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazol-3-one;methane
SMILESC.C.Cn1nc(C(F)(F)F)n(C)c1=O
InChIInChI=1S/C5H6F3N3O.2CH4/c1-10-3(5(6,7)8)9-11(2)4(10)12;;/h1-2H3;2*1H4
InChIKeyRSJXNHUIURKIOZ-UHFFFAOYSA-N
XLogP1.41
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.20
LogP ≤ 51.41
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-methyl-5-trifluoromethyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 11105735
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
2-Methyl-4-propan-2-yl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 20798644
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
4-(Dimethylamino)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 59945481

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazol-3-one;methane?
The IUPAC name of 2,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazol-3-one;methane (CID 160715370) is 2,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazol-3-one;methane.
What is the SMILES notation for 2,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazol-3-one;methane?
The canonical SMILES for 2,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazol-3-one;methane is C.C.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;methane?
The InChIKey is RSJXNHUIURKIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3N3O.2CH4/c1-10-3(5(6,7)8)9-11(2)4(10)12;;/h1-2H3;2*1H4.
What are the key properties of 2,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazol-3-one;methane?
2,4-dimethyl-5-(trifluoromethyl)-1,2,4-triazol-3-one;methane has a molecular weight of 213.20 g/mol, XLogP of 1.41, 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;methane is sourced from PubChem (CID 160715370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).