ethyl 5-[4-fluoro-2-(prop-2-enoxymethyl)phenyl]-2H-triazole-4-carboxylate

C15H16FN3O3 — CID 169399760

IUPACethyl 5-[4-fluoro-2-(prop-2-enoxymethyl)phenyl]-2H-triazole-4-carboxylate
SMILESC=CCOCc1cc(F)ccc1-c1n[nH]nc1C(=O)OCC
InChIInChI=1S/C15H16FN3O3/c1-3-7-21-9-10-8-11(16)5-6-12(10)13-14(18-19-17-13)15(20)22-4-2/h3,5-6,8H,1,4,7,9H2,2H3,(H,17,18,19)
InChIKeyAQAZONBTAYMVAI-UHFFFAOYSA-N
MW305.31 g/mol
LogP2.49
Rot. Bonds7

About ethyl 5-[4-fluoro-2-(prop-2-enoxymethyl)phenyl]-2H-triazole-4-carboxylate

ethyl 5-[4-fluoro-2-(prop-2-enoxymethyl)phenyl]-2H-triazole-4-carboxylate (PubChem CID 169399760) has the molecular formula C15H16FN3O3 and a molecular weight of 305.31 g/mol. Its IUPAC name is ethyl 5-[4-fluoro-2-(prop-2-enoxymethyl)phenyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-fluoro-2-(prop-2-enoxymethyl)phenyl]-2H-triazole-4-carboxylate
PubChem CID169399760
Molecular FormulaC15H16FN3O3
Molecular Weight305.31 g/mol
Exact Mass305.12
IUPAC Nameethyl 5-[4-fluoro-2-(prop-2-enoxymethyl)phenyl]-2H-triazole-4-carboxylate
SMILESC=CCOCc1cc(F)ccc1-c1n[nH]nc1C(=O)OCC
InChIInChI=1S/C15H16FN3O3/c1-3-7-21-9-10-8-11(16)5-6-12(10)13-14(18-19-17-13)15(20)22-4-2/h3,5-6,8H,1,4,7,9H2,2H3,(H,17,18,19)
InChIKeyAQAZONBTAYMVAI-UHFFFAOYSA-N
XLogP2.49
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-fluoro-2-(prop-2-enoxymethyl)phenyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[4-fluoro-2-(prop-2-enoxymethyl)phenyl]-2H-triazole-4-carboxylate (CID 169399760) is ethyl 5-[4-fluoro-2-(prop-2-enoxymethyl)phenyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[4-fluoro-2-(prop-2-enoxymethyl)phenyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[4-fluoro-2-(prop-2-enoxymethyl)phenyl]-2H-triazole-4-carboxylate is C=CCOCc1cc(F)ccc1-c1n[nH]nc1C(=O)OCC.
What is the InChIKey of ethyl 5-[4-fluoro-2-(prop-2-enoxymethyl)phenyl]-2H-triazole-4-carboxylate?
The InChIKey is AQAZONBTAYMVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O3/c1-3-7-21-9-10-8-11(16)5-6-12(10)13-14(18-19-17-13)15(20)22-4-2/h3,5-6,8H,1,4,7,9H2,2H3,(H,17,18,19).
What are the key properties of ethyl 5-[4-fluoro-2-(prop-2-enoxymethyl)phenyl]-2H-triazole-4-carboxylate?
ethyl 5-[4-fluoro-2-(prop-2-enoxymethyl)phenyl]-2H-triazole-4-carboxylate has a molecular weight of 305.31 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-fluoro-2-(prop-2-enoxymethyl)phenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169399760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).