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

C5H6F3N3O — CID 126547544

IUPAC1-methoxy-5-methyl-3-(trifluoromethyl)-1,2,4-triazole
SMILESCOn1nc(C(F)(F)F)nc1C
InChIInChI=1S/C5H6F3N3O/c1-3-9-4(5(6,7)8)10-11(3)12-2/h1-2H3
InChIKeyWLNQURHOFDGBBK-UHFFFAOYSA-N
MW181.12 g/mol
LogP0.66
Rot. Bonds1

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

1-methoxy-5-methyl-3-(trifluoromethyl)-1,2,4-triazole (PubChem CID 126547544) has the molecular formula C5H6F3N3O and a molecular weight of 181.12 g/mol. Its IUPAC name is 1-methoxy-5-methyl-3-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-methoxy-5-methyl-3-(trifluoromethyl)-1,2,4-triazole
PubChem CID126547544
Molecular FormulaC5H6F3N3O
Molecular Weight181.12 g/mol
Exact Mass181.05
IUPAC Name1-methoxy-5-methyl-3-(trifluoromethyl)-1,2,4-triazole
SMILESCOn1nc(C(F)(F)F)nc1C
InChIInChI=1S/C5H6F3N3O/c1-3-9-4(5(6,7)8)10-11(3)12-2/h1-2H3
InChIKeyWLNQURHOFDGBBK-UHFFFAOYSA-N
XLogP0.66
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 ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-5-methyl-3-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 1-methoxy-5-methyl-3-(trifluoromethyl)-1,2,4-triazole (CID 126547544) is 1-methoxy-5-methyl-3-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 1-methoxy-5-methyl-3-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 1-methoxy-5-methyl-3-(trifluoromethyl)-1,2,4-triazole is COn1nc(C(F)(F)F)nc1C.
What is the InChIKey of 1-methoxy-5-methyl-3-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is WLNQURHOFDGBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3N3O/c1-3-9-4(5(6,7)8)10-11(3)12-2/h1-2H3.
What are the key properties of 1-methoxy-5-methyl-3-(trifluoromethyl)-1,2,4-triazole?
1-methoxy-5-methyl-3-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 181.12 g/mol, XLogP of 0.66, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-5-methyl-3-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 126547544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).