ethyl 5-(4-fluorophenyl)-2H-triazole-4-carboxylate

C11H10FN3O2 — CID 71262865

IUPACethyl 5-(4-fluorophenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(F)cc1
InChIInChI=1S/C11H10FN3O2/c1-2-17-11(16)10-9(13-15-14-10)7-3-5-8(12)6-4-7/h3-6H,2H2,1H3,(H,13,14,15)
InChIKeyYCPUMQJKTUHGMO-UHFFFAOYSA-N
MW235.22 g/mol
LogP1.79
Rot. Bonds3

About ethyl 5-(4-fluorophenyl)-2H-triazole-4-carboxylate

ethyl 5-(4-fluorophenyl)-2H-triazole-4-carboxylate (PubChem CID 71262865) has the molecular formula C11H10FN3O2 and a molecular weight of 235.22 g/mol. Its IUPAC name is ethyl 5-(4-fluorophenyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-fluorophenyl)-2H-triazole-4-carboxylate
PubChem CID71262865
Molecular FormulaC11H10FN3O2
Molecular Weight235.22 g/mol
Exact Mass235.08
IUPAC Nameethyl 5-(4-fluorophenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(F)cc1
InChIInChI=1S/C11H10FN3O2/c1-2-17-11(16)10-9(13-15-14-10)7-3-5-8(12)6-4-7/h3-6H,2H2,1H3,(H,13,14,15)
InChIKeyYCPUMQJKTUHGMO-UHFFFAOYSA-N
XLogP1.79
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.22
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 5-(4-fluorophenyl)-2H-triazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-fluorophenyl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(4-fluorophenyl)-2H-triazole-4-carboxylate (CID 71262865) is ethyl 5-(4-fluorophenyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(4-fluorophenyl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(4-fluorophenyl)-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1ccc(F)cc1.
What is the InChIKey of ethyl 5-(4-fluorophenyl)-2H-triazole-4-carboxylate?
The InChIKey is YCPUMQJKTUHGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O2/c1-2-17-11(16)10-9(13-15-14-10)7-3-5-8(12)6-4-7/h3-6H,2H2,1H3,(H,13,14,15).
What are the key properties of ethyl 5-(4-fluorophenyl)-2H-triazole-4-carboxylate?
ethyl 5-(4-fluorophenyl)-2H-triazole-4-carboxylate has a molecular weight of 235.22 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-fluorophenyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 71262865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).