ethyl 3-(4-bromophenyl)-5-ethyltriazole-4-carboxylate

C13H14BrN3O2 — CID 118059748

IUPACethyl 3-(4-bromophenyl)-5-ethyltriazole-4-carboxylate
SMILESCCOC(=O)c1c(CC)nnn1-c1ccc(Br)cc1
InChIInChI=1S/C13H14BrN3O2/c1-3-11-12(13(18)19-4-2)17(16-15-11)10-7-5-9(14)6-8-10/h5-8H,3-4H2,1-2H3
InChIKeyWAPFENLCNHTHDJ-UHFFFAOYSA-N
MW324.18 g/mol
LogP2.77
Rot. Bonds4

About ethyl 3-(4-bromophenyl)-5-ethyltriazole-4-carboxylate

ethyl 3-(4-bromophenyl)-5-ethyltriazole-4-carboxylate (PubChem CID 118059748) has the molecular formula C13H14BrN3O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is ethyl 3-(4-bromophenyl)-5-ethyltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-bromophenyl)-5-ethyltriazole-4-carboxylate
PubChem CID118059748
Molecular FormulaC13H14BrN3O2
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC Nameethyl 3-(4-bromophenyl)-5-ethyltriazole-4-carboxylate
SMILESCCOC(=O)c1c(CC)nnn1-c1ccc(Br)cc1
InChIInChI=1S/C13H14BrN3O2/c1-3-11-12(13(18)19-4-2)17(16-15-11)10-7-5-9(14)6-8-10/h5-8H,3-4H2,1-2H3
InChIKeyWAPFENLCNHTHDJ-UHFFFAOYSA-N
XLogP2.77
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(4-bromophenyl)triazole-4-carboxylate
CID 71266147
ethyl 5-bromo-1-(4-bromophenyl)pyrazole-4-carboxylate
CID 53429357
diethyl 1-(4-chlorophenyl)triazole-4,5-dicarboxylate
CID 7184900
dimethyl 1-(4-bromophenyl)triazole-4,5-dicarboxylate
CID 7184652
tert-butyl 3-(4-bromophenyl)-5-methyltriazole-4-carboxylate
CID 118060458
ethyl 1-(4-bromophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 9267927
4-[5-ethoxycarbonyl-4-(trifluoromethyl)triazol-1-yl]benzoic acid
CID 162414875
ethyl 4-[4-(aminomethyl)-5-propyltriazol-1-yl]benzoate
CID 82195040
propyl 4-[5-ethyl-4-(hydroxymethyl)triazol-1-yl]benzoate
CID 82195625
ethyl 1-[2-(4-bromophenyl)-2-oxoethyl]triazole-4-carboxylate
CID 122241517
ethyl 4-(4-acetyl-5-methyltriazol-1-yl)benzoate
CID 82201484
ethyl 5-amino-1-(4-carbamoylphenyl)triazole-4-carboxylate
CID 82195352

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromophenyl)-5-ethyltriazole-4-carboxylate?
The IUPAC name of ethyl 3-(4-bromophenyl)-5-ethyltriazole-4-carboxylate (CID 118059748) is ethyl 3-(4-bromophenyl)-5-ethyltriazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(4-bromophenyl)-5-ethyltriazole-4-carboxylate?
The canonical SMILES for ethyl 3-(4-bromophenyl)-5-ethyltriazole-4-carboxylate is CCOC(=O)c1c(CC)nnn1-c1ccc(Br)cc1.
What is the InChIKey of ethyl 3-(4-bromophenyl)-5-ethyltriazole-4-carboxylate?
The InChIKey is WAPFENLCNHTHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2/c1-3-11-12(13(18)19-4-2)17(16-15-11)10-7-5-9(14)6-8-10/h5-8H,3-4H2,1-2H3.
What are the key properties of ethyl 3-(4-bromophenyl)-5-ethyltriazole-4-carboxylate?
ethyl 3-(4-bromophenyl)-5-ethyltriazole-4-carboxylate has a molecular weight of 324.18 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromophenyl)-5-ethyltriazole-4-carboxylate is sourced from PubChem (CID 118059748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).