5-ethenyl-1-methyl-3-(trifluoromethyl)-1,2,4-triazole

C6H6F3N3 — CID 171542259

IUPAC5-ethenyl-1-methyl-3-(trifluoromethyl)-1,2,4-triazole
SMILESC=Cc1nc(C(F)(F)F)nn1C
InChIInChI=1S/C6H6F3N3/c1-3-4-10-5(6(7,8)9)11-12(4)2/h3H,1H2,2H3
InChIKeyMSIYCQADAMITAG-UHFFFAOYSA-N
MW177.13 g/mol
LogP1.48
Rot. Bonds1

About 5-ethenyl-1-methyl-3-(trifluoromethyl)-1,2,4-triazole

5-ethenyl-1-methyl-3-(trifluoromethyl)-1,2,4-triazole (PubChem CID 171542259) has the molecular formula C6H6F3N3 and a molecular weight of 177.13 g/mol. Its IUPAC name is 5-ethenyl-1-methyl-3-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-ethenyl-1-methyl-3-(trifluoromethyl)-1,2,4-triazole
PubChem CID171542259
Molecular FormulaC6H6F3N3
Molecular Weight177.13 g/mol
Exact Mass177.05
IUPAC Name5-ethenyl-1-methyl-3-(trifluoromethyl)-1,2,4-triazole
SMILESC=Cc1nc(C(F)(F)F)nn1C
InChIInChI=1S/C6H6F3N3/c1-3-4-10-5(6(7,8)9)11-12(4)2/h3H,1H2,2H3
InChIKeyMSIYCQADAMITAG-UHFFFAOYSA-N
XLogP1.48
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.13
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,5-dimethyl-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 45791732
2,5-Dimethyl-3-(trifluoromethyl)-2H-1,2,4-triazole
CID 15439063
CID 59233642
CID 59233642
3,5-Dimethyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 68355488
5-Ethyl-1-methyl-3-(trifluoromethyl)-1,2,4-triazole
CID 89019157
1-Ethyl-5-methyl-3-(trifluoromethyl)-1,2,4-triazole
CID 118357674
1-(Difluoromethyl)-3,5-dimethyl-1,2,4-triazole
CID 118613984
5-(Difluoromethyl)-1-ethyl-3-methyl-1,2,4-triazole
CID 130629077
5-[(Z)-but-1-enyl]-1-methyl-3-(trifluoromethyl)-1,2,4-triazole
CID 134468907
5-[(Z)-but-2-en-2-yl]-1-methyl-3-(trifluoromethyl)-1,2,4-triazole
CID 134469053
3-(3,3-Difluoroazetidin-1-yl)-5-ethenyl-1-methyl-1,2,4-triazole
CID 141381924
3-(3,3-Difluoropyrrolidin-1-yl)-5-ethenyl-1-methyl-1,2,4-triazole
CID 141381936

Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-1-methyl-3-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 5-ethenyl-1-methyl-3-(trifluoromethyl)-1,2,4-triazole (CID 171542259) is 5-ethenyl-1-methyl-3-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 5-ethenyl-1-methyl-3-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 5-ethenyl-1-methyl-3-(trifluoromethyl)-1,2,4-triazole is C=Cc1nc(C(F)(F)F)nn1C.
What is the InChIKey of 5-ethenyl-1-methyl-3-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is MSIYCQADAMITAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3/c1-3-4-10-5(6(7,8)9)11-12(4)2/h3H,1H2,2H3.
What are the key properties of 5-ethenyl-1-methyl-3-(trifluoromethyl)-1,2,4-triazole?
5-ethenyl-1-methyl-3-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 177.13 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-1-methyl-3-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 171542259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).