1,5-dimethyl-3-(trifluoromethoxy)-1,2,4-triazole

C5H6F3N3O — CID 118466184

IUPAC1,5-dimethyl-3-(trifluoromethoxy)-1,2,4-triazole
SMILESCc1nc(OC(F)(F)F)nn1C
InChIInChI=1S/C5H6F3N3O/c1-3-9-4(10-11(3)2)12-5(6,7)8/h1-2H3
InChIKeyBHKZSWHBMSKGAQ-UHFFFAOYSA-N
MW181.12 g/mol
LogP1.02
Rot. Bonds1

About 1,5-dimethyl-3-(trifluoromethoxy)-1,2,4-triazole

1,5-dimethyl-3-(trifluoromethoxy)-1,2,4-triazole (PubChem CID 118466184) has the molecular formula C5H6F3N3O and a molecular weight of 181.12 g/mol. Its IUPAC name is 1,5-dimethyl-3-(trifluoromethoxy)-1,2,4-triazole.

Molecular Properties

Compound Name1,5-dimethyl-3-(trifluoromethoxy)-1,2,4-triazole
PubChem CID118466184
Molecular FormulaC5H6F3N3O
Molecular Weight181.12 g/mol
Exact Mass181.05
IUPAC Name1,5-dimethyl-3-(trifluoromethoxy)-1,2,4-triazole
SMILESCc1nc(OC(F)(F)F)nn1C
InChIInChI=1S/C5H6F3N3O/c1-3-9-4(10-11(3)2)12-5(6,7)8/h1-2H3
InChIKeyBHKZSWHBMSKGAQ-UHFFFAOYSA-N
XLogP1.02
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.12
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1,5-dimethyl-3-(trifluoromethoxy)-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(Heptafluoropropyl)-3-methoxy-1-methyl-1H-1,2,4-triazole
CID 11254517
5-Chloro-1,3-dimethyl-1H-1,2,4-triazole
CID 143397
5-bromo-1-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 74890143
5-bromo-3-(difluoromethyl)-1-methyl-1H-1,2,4-triazole
CID 155821892
1,4,5-Trimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium
CID 91431739
1-(Difluoromethyl)-3-methyl-1h-1,2,4-triazole
CID 89925217
1-(Difluoromethyl)-5-methyl-1h-1,2,4-triazole
CID 138392529
3-Chloro-1,5-dimethyl-1H-1,2,4-triazole
CID 143395
1,5-dimethyl-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 45791732
5-Chloro-1-(methoxymethyl)-3-methyl-1H-1,2,4-triazole
CID 91640912
3-bromo-1-(methoxymethyl)-5-methyl-1H-1,2,4-triazole
CID 130118663
1-(3-Fluoropropyl)-5-methyl-3-(trifluoromethyl)-1,2,4-triazole
CID 85946582

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-3-(trifluoromethoxy)-1,2,4-triazole?
The IUPAC name of 1,5-dimethyl-3-(trifluoromethoxy)-1,2,4-triazole (CID 118466184) is 1,5-dimethyl-3-(trifluoromethoxy)-1,2,4-triazole.
What is the SMILES notation for 1,5-dimethyl-3-(trifluoromethoxy)-1,2,4-triazole?
The canonical SMILES for 1,5-dimethyl-3-(trifluoromethoxy)-1,2,4-triazole is Cc1nc(OC(F)(F)F)nn1C.
What is the InChIKey of 1,5-dimethyl-3-(trifluoromethoxy)-1,2,4-triazole?
The InChIKey is BHKZSWHBMSKGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3N3O/c1-3-9-4(10-11(3)2)12-5(6,7)8/h1-2H3.
What are the key properties of 1,5-dimethyl-3-(trifluoromethoxy)-1,2,4-triazole?
1,5-dimethyl-3-(trifluoromethoxy)-1,2,4-triazole has a molecular weight of 181.12 g/mol, XLogP of 1.02, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-3-(trifluoromethoxy)-1,2,4-triazole is sourced from PubChem (CID 118466184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).