5-[3-(methoxymethoxy)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole

C11H10F3N3O2 — CID 66996465

IUPAC5-[3-(methoxymethoxy)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
SMILESCOCOc1cc(-c2ncn[nH]2)cc(C(F)(F)F)c1
InChIInChI=1S/C11H10F3N3O2/c1-18-6-19-9-3-7(10-15-5-16-17-10)2-8(4-9)11(12,13)14/h2-5H,6H2,1H3,(H,15,16,17)
InChIKeySIPPGROJBCLCCJ-UHFFFAOYSA-N
MW273.21 g/mol
LogP2.47
Rot. Bonds4

About 5-[3-(methoxymethoxy)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole

5-[3-(methoxymethoxy)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole (PubChem CID 66996465) has the molecular formula C11H10F3N3O2 and a molecular weight of 273.21 g/mol. Its IUPAC name is 5-[3-(methoxymethoxy)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[3-(methoxymethoxy)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
PubChem CID66996465
Molecular FormulaC11H10F3N3O2
Molecular Weight273.21 g/mol
Exact Mass273.07
IUPAC Name5-[3-(methoxymethoxy)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
SMILESCOCOc1cc(-c2ncn[nH]2)cc(C(F)(F)F)c1
InChIInChI=1S/C11H10F3N3O2/c1-18-6-19-9-3-7(10-15-5-16-17-10)2-8(4-9)11(12,13)14/h2-5H,6H2,1H3,(H,15,16,17)
InChIKeySIPPGROJBCLCCJ-UHFFFAOYSA-N
XLogP2.47
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(methoxymethoxy)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[3-(methoxymethoxy)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole (CID 66996465) is 5-[3-(methoxymethoxy)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[3-(methoxymethoxy)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[3-(methoxymethoxy)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole is COCOc1cc(-c2ncn[nH]2)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[3-(methoxymethoxy)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole?
The InChIKey is SIPPGROJBCLCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O2/c1-18-6-19-9-3-7(10-15-5-16-17-10)2-8(4-9)11(12,13)14/h2-5H,6H2,1H3,(H,15,16,17).
What are the key properties of 5-[3-(methoxymethoxy)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole?
5-[3-(methoxymethoxy)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole has a molecular weight of 273.21 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(methoxymethoxy)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole is sourced from PubChem (CID 66996465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).