1-ethyl-4-(2-fluoroethoxymethyl)triazole

C7H12FN3O — CID 171649238

IUPAC1-ethyl-4-(2-fluoroethoxymethyl)triazole
SMILESCCn1cc(COCCF)nn1
InChIInChI=1S/C7H12FN3O/c1-2-11-5-7(9-10-11)6-12-4-3-8/h5H,2-4,6H2,1H3
InChIKeyFDOUQBKWUPRGFT-UHFFFAOYSA-N
MW173.19 g/mol
LogP0.78
Rot. Bonds5

About 1-ethyl-4-(2-fluoroethoxymethyl)triazole

1-ethyl-4-(2-fluoroethoxymethyl)triazole (PubChem CID 171649238) has the molecular formula C7H12FN3O and a molecular weight of 173.19 g/mol. Its IUPAC name is 1-ethyl-4-(2-fluoroethoxymethyl)triazole.

Molecular Properties

Compound Name1-ethyl-4-(2-fluoroethoxymethyl)triazole
PubChem CID171649238
Molecular FormulaC7H12FN3O
Molecular Weight173.19 g/mol
Exact Mass173.10
IUPAC Name1-ethyl-4-(2-fluoroethoxymethyl)triazole
SMILESCCn1cc(COCCF)nn1
InChIInChI=1S/C7H12FN3O/c1-2-11-5-7(9-10-11)6-12-4-3-8/h5H,2-4,6H2,1H3
InChIKeyFDOUQBKWUPRGFT-UHFFFAOYSA-N
XLogP0.78
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.19
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(2-fluoroethoxymethyl)triazole?
The IUPAC name of 1-ethyl-4-(2-fluoroethoxymethyl)triazole (CID 171649238) is 1-ethyl-4-(2-fluoroethoxymethyl)triazole.
What is the SMILES notation for 1-ethyl-4-(2-fluoroethoxymethyl)triazole?
The canonical SMILES for 1-ethyl-4-(2-fluoroethoxymethyl)triazole is CCn1cc(COCCF)nn1.
What is the InChIKey of 1-ethyl-4-(2-fluoroethoxymethyl)triazole?
The InChIKey is FDOUQBKWUPRGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12FN3O/c1-2-11-5-7(9-10-11)6-12-4-3-8/h5H,2-4,6H2,1H3.
What are the key properties of 1-ethyl-4-(2-fluoroethoxymethyl)triazole?
1-ethyl-4-(2-fluoroethoxymethyl)triazole has a molecular weight of 173.19 g/mol, XLogP of 0.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(2-fluoroethoxymethyl)triazole is sourced from PubChem (CID 171649238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).