1-(2-chloro-4-fluorophenyl)-4-(diethoxymethyl)triazole

C13H15ClFN3O2 — CID 66214609

IUPAC1-(2-chloro-4-fluorophenyl)-4-(diethoxymethyl)triazole
SMILESCCOC(OCC)c1cn(-c2ccc(F)cc2Cl)nn1
InChIInChI=1S/C13H15ClFN3O2/c1-3-19-13(20-4-2)11-8-18(17-16-11)12-6-5-9(15)7-10(12)14/h5-8,13H,3-4H2,1-2H3
InChIKeyCLSIFOCTSTURID-UHFFFAOYSA-N
MW299.73 g/mol
LogP3.13
Rot. Bonds6

About 1-(2-chloro-4-fluorophenyl)-4-(diethoxymethyl)triazole

1-(2-chloro-4-fluorophenyl)-4-(diethoxymethyl)triazole (PubChem CID 66214609) has the molecular formula C13H15ClFN3O2 and a molecular weight of 299.73 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-4-(diethoxymethyl)triazole.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-4-(diethoxymethyl)triazole
PubChem CID66214609
Molecular FormulaC13H15ClFN3O2
Molecular Weight299.73 g/mol
Exact Mass299.08
IUPAC Name1-(2-chloro-4-fluorophenyl)-4-(diethoxymethyl)triazole
SMILESCCOC(OCC)c1cn(-c2ccc(F)cc2Cl)nn1
InChIInChI=1S/C13H15ClFN3O2/c1-3-19-13(20-4-2)11-8-18(17-16-11)12-6-5-9(15)7-10(12)14/h5-8,13H,3-4H2,1-2H3
InChIKeyCLSIFOCTSTURID-UHFFFAOYSA-N
XLogP3.13
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.73
LogP ≤ 53.13
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 1-(2-chloro-4-fluorophenyl)-4-(diethoxymethyl)triazole?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-4-(diethoxymethyl)triazole (CID 66214609) is 1-(2-chloro-4-fluorophenyl)-4-(diethoxymethyl)triazole.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-4-(diethoxymethyl)triazole?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-4-(diethoxymethyl)triazole is CCOC(OCC)c1cn(-c2ccc(F)cc2Cl)nn1.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-4-(diethoxymethyl)triazole?
The InChIKey is CLSIFOCTSTURID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3O2/c1-3-19-13(20-4-2)11-8-18(17-16-11)12-6-5-9(15)7-10(12)14/h5-8,13H,3-4H2,1-2H3.
What are the key properties of 1-(2-chloro-4-fluorophenyl)-4-(diethoxymethyl)triazole?
1-(2-chloro-4-fluorophenyl)-4-(diethoxymethyl)triazole has a molecular weight of 299.73 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluorophenyl)-4-(diethoxymethyl)triazole is sourced from PubChem (CID 66214609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).