4-(diethoxymethyl)-1-(2-fluoroethyl)triazole

C9H16FN3O2 — CID 80697912

IUPAC4-(diethoxymethyl)-1-(2-fluoroethyl)triazole
SMILESCCOC(OCC)c1cn(CCF)nn1
InChIInChI=1S/C9H16FN3O2/c1-3-14-9(15-4-2)8-7-13(6-5-10)12-11-8/h7,9H,3-6H2,1-2H3
InChIKeyPFDWRRBGPFMDEA-UHFFFAOYSA-N
MW217.24 g/mol
LogP1.32
Rot. Bonds7

About 4-(diethoxymethyl)-1-(2-fluoroethyl)triazole

4-(diethoxymethyl)-1-(2-fluoroethyl)triazole (PubChem CID 80697912) has the molecular formula C9H16FN3O2 and a molecular weight of 217.24 g/mol. Its IUPAC name is 4-(diethoxymethyl)-1-(2-fluoroethyl)triazole.

Molecular Properties

Compound Name4-(diethoxymethyl)-1-(2-fluoroethyl)triazole
PubChem CID80697912
Molecular FormulaC9H16FN3O2
Molecular Weight217.24 g/mol
Exact Mass217.12
IUPAC Name4-(diethoxymethyl)-1-(2-fluoroethyl)triazole
SMILESCCOC(OCC)c1cn(CCF)nn1
InChIInChI=1S/C9H16FN3O2/c1-3-14-9(15-4-2)8-7-13(6-5-10)12-11-8/h7,9H,3-6H2,1-2H3
InChIKeyPFDWRRBGPFMDEA-UHFFFAOYSA-N
XLogP1.32
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.24
LogP ≤ 51.32
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-fluoroethyl)triazole?
The IUPAC name of 4-(diethoxymethyl)-1-(2-fluoroethyl)triazole (CID 80697912) is 4-(diethoxymethyl)-1-(2-fluoroethyl)triazole.
What is the SMILES notation for 4-(diethoxymethyl)-1-(2-fluoroethyl)triazole?
The canonical SMILES for 4-(diethoxymethyl)-1-(2-fluoroethyl)triazole is CCOC(OCC)c1cn(CCF)nn1.
What is the InChIKey of 4-(diethoxymethyl)-1-(2-fluoroethyl)triazole?
The InChIKey is PFDWRRBGPFMDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FN3O2/c1-3-14-9(15-4-2)8-7-13(6-5-10)12-11-8/h7,9H,3-6H2,1-2H3.
What are the key properties of 4-(diethoxymethyl)-1-(2-fluoroethyl)triazole?
4-(diethoxymethyl)-1-(2-fluoroethyl)triazole has a molecular weight of 217.24 g/mol, XLogP of 1.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethoxymethyl)-1-(2-fluoroethyl)triazole is sourced from PubChem (CID 80697912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).