ethyl 3-(4-fluoro-3-methoxyphenyl)-1H-1,2,4-triazole-5-carboxylate

C12H12FN3O3 — CID 81284230

IUPACethyl 3-(4-fluoro-3-methoxyphenyl)-1H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(F)c(OC)c2)n[nH]1
InChIInChI=1S/C12H12FN3O3/c1-3-19-12(17)11-14-10(15-16-11)7-4-5-8(13)9(6-7)18-2/h4-6H,3H2,1-2H3,(H,14,15,16)
InChIKeyMUZINDHMCXOEEJ-UHFFFAOYSA-N
MW265.24 g/mol
LogP1.80
Rot. Bonds4

About ethyl 3-(4-fluoro-3-methoxyphenyl)-1H-1,2,4-triazole-5-carboxylate

ethyl 3-(4-fluoro-3-methoxyphenyl)-1H-1,2,4-triazole-5-carboxylate (PubChem CID 81284230) has the molecular formula C12H12FN3O3 and a molecular weight of 265.24 g/mol. Its IUPAC name is ethyl 3-(4-fluoro-3-methoxyphenyl)-1H-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-fluoro-3-methoxyphenyl)-1H-1,2,4-triazole-5-carboxylate
PubChem CID81284230
Molecular FormulaC12H12FN3O3
Molecular Weight265.24 g/mol
Exact Mass265.09
IUPAC Nameethyl 3-(4-fluoro-3-methoxyphenyl)-1H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(F)c(OC)c2)n[nH]1
InChIInChI=1S/C12H12FN3O3/c1-3-19-12(17)11-14-10(15-16-11)7-4-5-8(13)9(6-7)18-2/h4-6H,3H2,1-2H3,(H,14,15,16)
InChIKeyMUZINDHMCXOEEJ-UHFFFAOYSA-N
XLogP1.80
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluoro-3-methoxyphenyl)-1H-1,2,4-triazole-5-carboxylate?
The IUPAC name of ethyl 3-(4-fluoro-3-methoxyphenyl)-1H-1,2,4-triazole-5-carboxylate (CID 81284230) is ethyl 3-(4-fluoro-3-methoxyphenyl)-1H-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-fluoro-3-methoxyphenyl)-1H-1,2,4-triazole-5-carboxylate?
The canonical SMILES for ethyl 3-(4-fluoro-3-methoxyphenyl)-1H-1,2,4-triazole-5-carboxylate is CCOC(=O)c1nc(-c2ccc(F)c(OC)c2)n[nH]1.
What is the InChIKey of ethyl 3-(4-fluoro-3-methoxyphenyl)-1H-1,2,4-triazole-5-carboxylate?
The InChIKey is MUZINDHMCXOEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O3/c1-3-19-12(17)11-14-10(15-16-11)7-4-5-8(13)9(6-7)18-2/h4-6H,3H2,1-2H3,(H,14,15,16).
What are the key properties of ethyl 3-(4-fluoro-3-methoxyphenyl)-1H-1,2,4-triazole-5-carboxylate?
ethyl 3-(4-fluoro-3-methoxyphenyl)-1H-1,2,4-triazole-5-carboxylate has a molecular weight of 265.24 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluoro-3-methoxyphenyl)-1H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 81284230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).