ethyl 1-(4-fluoro-3-methoxyphenyl)triazole-4-carboxylate

C12H12FN3O3 — CID 122241254

IUPACethyl 1-(4-fluoro-3-methoxyphenyl)triazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(F)c(OC)c2)nn1
InChIInChI=1S/C12H12FN3O3/c1-3-19-12(17)10-7-16(15-14-10)8-4-5-9(13)11(6-8)18-2/h4-7H,3H2,1-2H3
InChIKeyGHIJUUOKBXLBEN-UHFFFAOYSA-N
MW265.24 g/mol
LogP1.59
Rot. Bonds4

About ethyl 1-(4-fluoro-3-methoxyphenyl)triazole-4-carboxylate

ethyl 1-(4-fluoro-3-methoxyphenyl)triazole-4-carboxylate (PubChem CID 122241254) has the molecular formula C12H12FN3O3 and a molecular weight of 265.24 g/mol. Its IUPAC name is ethyl 1-(4-fluoro-3-methoxyphenyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-fluoro-3-methoxyphenyl)triazole-4-carboxylate
PubChem CID122241254
Molecular FormulaC12H12FN3O3
Molecular Weight265.24 g/mol
Exact Mass265.09
IUPAC Nameethyl 1-(4-fluoro-3-methoxyphenyl)triazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(F)c(OC)c2)nn1
InChIInChI=1S/C12H12FN3O3/c1-3-19-12(17)10-7-16(15-14-10)8-4-5-9(13)11(6-8)18-2/h4-7H,3H2,1-2H3
InChIKeyGHIJUUOKBXLBEN-UHFFFAOYSA-N
XLogP1.59
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-fluoro-3-methoxyphenyl)triazole-4-carboxylate?
The IUPAC name of ethyl 1-(4-fluoro-3-methoxyphenyl)triazole-4-carboxylate (CID 122241254) is ethyl 1-(4-fluoro-3-methoxyphenyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-fluoro-3-methoxyphenyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-(4-fluoro-3-methoxyphenyl)triazole-4-carboxylate is CCOC(=O)c1cn(-c2ccc(F)c(OC)c2)nn1.
What is the InChIKey of ethyl 1-(4-fluoro-3-methoxyphenyl)triazole-4-carboxylate?
The InChIKey is GHIJUUOKBXLBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O3/c1-3-19-12(17)10-7-16(15-14-10)8-4-5-9(13)11(6-8)18-2/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 1-(4-fluoro-3-methoxyphenyl)triazole-4-carboxylate?
ethyl 1-(4-fluoro-3-methoxyphenyl)triazole-4-carboxylate has a molecular weight of 265.24 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-fluoro-3-methoxyphenyl)triazole-4-carboxylate is sourced from PubChem (CID 122241254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).