ethyl 5-bromo-2-(4-ethoxy-4-oxobutyl)-1,2,4-triazole-3-carboxylate

C11H16BrN3O4 — CID 162378847

IUPACethyl 5-bromo-2-(4-ethoxy-4-oxobutyl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)CCCn1nc(Br)nc1C(=O)OCC
InChIInChI=1S/C11H16BrN3O4/c1-3-18-8(16)6-5-7-15-9(10(17)19-4-2)13-11(12)14-15/h3-7H2,1-2H3
InChIKeyYFBBCSFRHBKGMI-UHFFFAOYSA-N
MW334.17 g/mol
LogP1.56
Rot. Bonds7

About ethyl 5-bromo-2-(4-ethoxy-4-oxobutyl)-1,2,4-triazole-3-carboxylate

ethyl 5-bromo-2-(4-ethoxy-4-oxobutyl)-1,2,4-triazole-3-carboxylate (PubChem CID 162378847) has the molecular formula C11H16BrN3O4 and a molecular weight of 334.17 g/mol. Its IUPAC name is ethyl 5-bromo-2-(4-ethoxy-4-oxobutyl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-2-(4-ethoxy-4-oxobutyl)-1,2,4-triazole-3-carboxylate
PubChem CID162378847
Molecular FormulaC11H16BrN3O4
Molecular Weight334.17 g/mol
Exact Mass333.03
IUPAC Nameethyl 5-bromo-2-(4-ethoxy-4-oxobutyl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)CCCn1nc(Br)nc1C(=O)OCC
InChIInChI=1S/C11H16BrN3O4/c1-3-18-8(16)6-5-7-15-9(10(17)19-4-2)13-11(12)14-15/h3-7H2,1-2H3
InChIKeyYFBBCSFRHBKGMI-UHFFFAOYSA-N
XLogP1.56
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5-bromo-2-ethyl-1,2,4-triazole-3-carboxylate
CID 154577097
ethyl 4,5-dibromo-1-methylimidazole-2-carboxylate
CID 130115155
ethyl 4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoate
CID 25247509
diethyl hexanedioate
CID 160747628
ethyl 4-(5-methoxybenzotriazol-1-yl)butanoate
CID 155778318
ethyl 4-pyrazolo[5,4-c]pyridin-1-ylbutanoate
CID 155778337
ethyl 6-(4-amino-3,5-diethylpyrazol-1-yl)hexanoate
CID 82702685
diethyl icosanedioate
CID 5058538
ethyl 3,5-dibromo-1-(4-hydroxypentyl)pyrazole-4-carboxylate
CID 166936948
ethyl 4-(2-methylimidazol-1-yl)butanoate
CID 3066545
ethyl 5-amino-4-fluoro-1-methylimidazole-2-carboxylate
CID 71743160
ethyl 4-amino-5-fluoro-1-methylimidazole-2-carboxylate
CID 71743159

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-2-(4-ethoxy-4-oxobutyl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-bromo-2-(4-ethoxy-4-oxobutyl)-1,2,4-triazole-3-carboxylate (CID 162378847) is ethyl 5-bromo-2-(4-ethoxy-4-oxobutyl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-bromo-2-(4-ethoxy-4-oxobutyl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-bromo-2-(4-ethoxy-4-oxobutyl)-1,2,4-triazole-3-carboxylate is CCOC(=O)CCCn1nc(Br)nc1C(=O)OCC.
What is the InChIKey of ethyl 5-bromo-2-(4-ethoxy-4-oxobutyl)-1,2,4-triazole-3-carboxylate?
The InChIKey is YFBBCSFRHBKGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O4/c1-3-18-8(16)6-5-7-15-9(10(17)19-4-2)13-11(12)14-15/h3-7H2,1-2H3.
What are the key properties of ethyl 5-bromo-2-(4-ethoxy-4-oxobutyl)-1,2,4-triazole-3-carboxylate?
ethyl 5-bromo-2-(4-ethoxy-4-oxobutyl)-1,2,4-triazole-3-carboxylate has a molecular weight of 334.17 g/mol, XLogP of 1.56, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-2-(4-ethoxy-4-oxobutyl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 162378847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).