4-(diethoxymethyl)-1-(2,2,2-trifluoroethyl)triazole

C9H14F3N3O2 — CID 66216354

IUPAC4-(diethoxymethyl)-1-(2,2,2-trifluoroethyl)triazole
SMILESCCOC(OCC)c1cn(CC(F)(F)F)nn1
InChIInChI=1S/C9H14F3N3O2/c1-3-16-8(17-4-2)7-5-15(14-13-7)6-9(10,11)12/h5,8H,3-4,6H2,1-2H3
InChIKeyUMTQJEIPPWCGJL-UHFFFAOYSA-N
MW253.22 g/mol
LogP1.91
Rot. Bonds6

About 4-(diethoxymethyl)-1-(2,2,2-trifluoroethyl)triazole

4-(diethoxymethyl)-1-(2,2,2-trifluoroethyl)triazole (PubChem CID 66216354) has the molecular formula C9H14F3N3O2 and a molecular weight of 253.22 g/mol. Its IUPAC name is 4-(diethoxymethyl)-1-(2,2,2-trifluoroethyl)triazole.

Molecular Properties

Compound Name4-(diethoxymethyl)-1-(2,2,2-trifluoroethyl)triazole
PubChem CID66216354
Molecular FormulaC9H14F3N3O2
Molecular Weight253.22 g/mol
Exact Mass253.10
IUPAC Name4-(diethoxymethyl)-1-(2,2,2-trifluoroethyl)triazole
SMILESCCOC(OCC)c1cn(CC(F)(F)F)nn1
InChIInChI=1S/C9H14F3N3O2/c1-3-16-8(17-4-2)7-5-15(14-13-7)6-9(10,11)12/h5,8H,3-4,6H2,1-2H3
InChIKeyUMTQJEIPPWCGJL-UHFFFAOYSA-N
XLogP1.91
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-(diethoxymethyl)-1-(2,2,2-trifluoroethyl)triazole?
The IUPAC name of 4-(diethoxymethyl)-1-(2,2,2-trifluoroethyl)triazole (CID 66216354) is 4-(diethoxymethyl)-1-(2,2,2-trifluoroethyl)triazole.
What is the SMILES notation for 4-(diethoxymethyl)-1-(2,2,2-trifluoroethyl)triazole?
The canonical SMILES for 4-(diethoxymethyl)-1-(2,2,2-trifluoroethyl)triazole is CCOC(OCC)c1cn(CC(F)(F)F)nn1.
What is the InChIKey of 4-(diethoxymethyl)-1-(2,2,2-trifluoroethyl)triazole?
The InChIKey is UMTQJEIPPWCGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O2/c1-3-16-8(17-4-2)7-5-15(14-13-7)6-9(10,11)12/h5,8H,3-4,6H2,1-2H3.
What are the key properties of 4-(diethoxymethyl)-1-(2,2,2-trifluoroethyl)triazole?
4-(diethoxymethyl)-1-(2,2,2-trifluoroethyl)triazole has a molecular weight of 253.22 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethoxymethyl)-1-(2,2,2-trifluoroethyl)triazole is sourced from PubChem (CID 66216354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).