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

C4H4F3N3 — CID 23067454

IUPAC4-methyl-3-(trifluoromethyl)-1,2,4-triazole
SMILESCn1cnnc1C(F)(F)F
InChIInChI=1S/C4H4F3N3/c1-10-2-8-9-3(10)4(5,6)7/h2H,1H3
InChIKeyXEDUWWNYQLJIJX-UHFFFAOYSA-N
MW151.09 g/mol
LogP0.83
Rot. Bonds

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

4-methyl-3-(trifluoromethyl)-1,2,4-triazole (PubChem CID 23067454) has the molecular formula C4H4F3N3 and a molecular weight of 151.09 g/mol. Its IUPAC name is 4-methyl-3-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-(trifluoromethyl)-1,2,4-triazole
PubChem CID23067454
Molecular FormulaC4H4F3N3
Molecular Weight151.09 g/mol
Exact Mass151.04
IUPAC Name4-methyl-3-(trifluoromethyl)-1,2,4-triazole
SMILESCn1cnnc1C(F)(F)F
InChIInChI=1S/C4H4F3N3/c1-10-2-8-9-3(10)4(5,6)7/h2H,1H3
InChIKeyXEDUWWNYQLJIJX-UHFFFAOYSA-N
XLogP0.83
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.09
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dimethyl-4H-1,2,4-triazole
CID 12217053
4-ethyl-3-methyl-4H-1,2,4-triazole
CID 12278549
1,4,5-Trimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium
CID 91431739
4-Methyl-3,5-bis(trifluoromethyl)-1,2,4-triazole
CID 21811613
1-(Difluoromethyl)-3-methyl-1h-1,2,4-triazole
CID 89925217
1-(Difluoromethyl)-5-methyl-1h-1,2,4-triazole
CID 138392529
1,3-Dimethyl-1,2,4-triazole
CID 307977
1,5-dimethyl-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 45791732
1-Bromodifluoromethyl-1,2,4-triazole
CID 129792976
4-Bromodifluoromethyl-1,2,4-triazole
CID 129793000
1,3,4-Trimethyl-1,2,4-triazol-4-ium
CID 11796926
5-Methyl-1-(trifluoromethyl)-1,2,4-triazole
CID 150163375

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 4-methyl-3-(trifluoromethyl)-1,2,4-triazole (CID 23067454) is 4-methyl-3-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-(trifluoromethyl)-1,2,4-triazole is Cn1cnnc1C(F)(F)F.
What is the InChIKey of 4-methyl-3-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is XEDUWWNYQLJIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F3N3/c1-10-2-8-9-3(10)4(5,6)7/h2H,1H3.
What are the key properties of 4-methyl-3-(trifluoromethyl)-1,2,4-triazole?
4-methyl-3-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 151.09 g/mol, XLogP of 0.83, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 23067454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).