ethyl 1-[2-(4-bromophenyl)-2-oxoethyl]triazole-4-carboxylate

C13H12BrN3O3 — CID 122241517

IUPACethyl 1-[2-(4-bromophenyl)-2-oxoethyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(CC(=O)c2ccc(Br)cc2)nn1
InChIInChI=1S/C13H12BrN3O3/c1-2-20-13(19)11-7-17(16-15-11)8-12(18)9-3-5-10(14)6-4-9/h3-7H,2,8H2,1H3
InChIKeyFYOHFBPBHFIRQQ-UHFFFAOYSA-N
MW338.16 g/mol
LogP2.10
Rot. Bonds5

About ethyl 1-[2-(4-bromophenyl)-2-oxoethyl]triazole-4-carboxylate

ethyl 1-[2-(4-bromophenyl)-2-oxoethyl]triazole-4-carboxylate (PubChem CID 122241517) has the molecular formula C13H12BrN3O3 and a molecular weight of 338.16 g/mol. Its IUPAC name is ethyl 1-[2-(4-bromophenyl)-2-oxoethyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4-bromophenyl)-2-oxoethyl]triazole-4-carboxylate
PubChem CID122241517
Molecular FormulaC13H12BrN3O3
Molecular Weight338.16 g/mol
Exact Mass337.01
IUPAC Nameethyl 1-[2-(4-bromophenyl)-2-oxoethyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(CC(=O)c2ccc(Br)cc2)nn1
InChIInChI=1S/C13H12BrN3O3/c1-2-20-13(19)11-7-17(16-15-11)8-12(18)9-3-5-10(14)6-4-9/h3-7H,2,8H2,1H3
InChIKeyFYOHFBPBHFIRQQ-UHFFFAOYSA-N
XLogP2.10
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-bromophenyl)-2-[4-(4-methylphenyl)triazol-1-yl]ethanone
CID 53319965
methyl 1-phenacyltriazole-4-carboxylate
CID 56771311
ethyl 1-[[3,5-bis[(4-ethoxycarbonyltriazol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]triazole-4-carboxylate
CID 102226572
ethyl 1-[(4-methylphenyl)methyl]triazole-4-carboxylate
CID 849724
ethyl 3-[2-(4-bromophenyl)-2-oxoethyl]-2-oxo-1,3-thiazole-4-carboxylate
CID 75478831
ethyl 1-[(Z)-3-(ethenylamino)-2-(ethylamino)prop-2-enyl]triazole-4-carboxylate
CID 155180320
methyl 1-[2-(3,5-difluorophenyl)-2-oxoethyl]triazole-4-carboxylate
CID 56771333
ethyl 1-(4-cyano-2-methylidenebutyl)triazole-4-carboxylate
CID 170031093
ethyl 1-tert-butyltriazole-4-carboxylate
CID 13399237
ethyl 1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]triazole-4-carboxylate
CID 122241516
ethyl 1-(4-bromo-3-fluorobutyl)triazole-4-carboxylate
CID 118622495
ethyl 3-(4-bromophenyl)-5-ethyltriazole-4-carboxylate
CID 118059748

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-bromophenyl)-2-oxoethyl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-[2-(4-bromophenyl)-2-oxoethyl]triazole-4-carboxylate (CID 122241517) is ethyl 1-[2-(4-bromophenyl)-2-oxoethyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4-bromophenyl)-2-oxoethyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(4-bromophenyl)-2-oxoethyl]triazole-4-carboxylate is CCOC(=O)c1cn(CC(=O)c2ccc(Br)cc2)nn1.
What is the InChIKey of ethyl 1-[2-(4-bromophenyl)-2-oxoethyl]triazole-4-carboxylate?
The InChIKey is FYOHFBPBHFIRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O3/c1-2-20-13(19)11-7-17(16-15-11)8-12(18)9-3-5-10(14)6-4-9/h3-7H,2,8H2,1H3.
What are the key properties of ethyl 1-[2-(4-bromophenyl)-2-oxoethyl]triazole-4-carboxylate?
ethyl 1-[2-(4-bromophenyl)-2-oxoethyl]triazole-4-carboxylate has a molecular weight of 338.16 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-bromophenyl)-2-oxoethyl]triazole-4-carboxylate is sourced from PubChem (CID 122241517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).