ethyl 5-[4-[2-(benzylamino)-2-oxoethoxy]-2-bromo-5-methoxyphenyl]-2H-triazole-4-carboxylate

C21H21BrN4O5 — CID 169401045

IUPACethyl 5-[4-[2-(benzylamino)-2-oxoethoxy]-2-bromo-5-methoxyphenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cc(OC)c(OCC(=O)NCc2ccccc2)cc1Br
InChIInChI=1S/C21H21BrN4O5/c1-3-30-21(28)20-19(24-26-25-20)14-9-16(29-2)17(10-15(14)22)31-12-18(27)23-11-13-7-5-4-6-8-13/h4-10H,3,11-12H2,1-2H3,(H,23,27)(H,24,25,26)
InChIKeyMVYRVIKZIQIOAB-UHFFFAOYSA-N
MW489.33 g/mol
LogP3.11
Rot. Bonds9

About ethyl 5-[4-[2-(benzylamino)-2-oxoethoxy]-2-bromo-5-methoxyphenyl]-2H-triazole-4-carboxylate

ethyl 5-[4-[2-(benzylamino)-2-oxoethoxy]-2-bromo-5-methoxyphenyl]-2H-triazole-4-carboxylate (PubChem CID 169401045) has the molecular formula C21H21BrN4O5 and a molecular weight of 489.33 g/mol. Its IUPAC name is ethyl 5-[4-[2-(benzylamino)-2-oxoethoxy]-2-bromo-5-methoxyphenyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[2-(benzylamino)-2-oxoethoxy]-2-bromo-5-methoxyphenyl]-2H-triazole-4-carboxylate
PubChem CID169401045
Molecular FormulaC21H21BrN4O5
Molecular Weight489.33 g/mol
Exact Mass488.07
IUPAC Nameethyl 5-[4-[2-(benzylamino)-2-oxoethoxy]-2-bromo-5-methoxyphenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cc(OC)c(OCC(=O)NCc2ccccc2)cc1Br
InChIInChI=1S/C21H21BrN4O5/c1-3-30-21(28)20-19(24-26-25-20)14-9-16(29-2)17(10-15(14)22)31-12-18(27)23-11-13-7-5-4-6-8-13/h4-10H,3,11-12H2,1-2H3,(H,23,27)(H,24,25,26)
InChIKeyMVYRVIKZIQIOAB-UHFFFAOYSA-N
XLogP3.11
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.33
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 5-[4-[2-(benzylamino)-2-oxoethoxy]-2-bromo-5-methoxyphenyl]-2H-triazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-[2-bromo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate
CID 169401047
ethyl 5-(2-bromo-4,5-diethoxyphenyl)-2H-triazole-4-carboxylate
CID 169400645
ethyl 5-(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2H-triazole-4-carboxylate
CID 169401037
dimethyl 3-[4-[2-(benzylamino)-2-oxoethoxy]-2-bromo-5-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389343
ethyl 5-(2-bromo-4-cyclopentyloxy-5-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169400981
ethyl 5-[3-methoxy-4-[2-(naphthalen-1-ylamino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate
CID 169400993
ethyl 5-[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169401123
ethyl 5-(2-ethoxy-3-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169399469
N-benzyl-2-[5-bromo-2-methoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetamide
CID 169383368
ethyl 5-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169400705
N-benzyl-2-(5-bromo-4-cyano-2-ethoxyphenoxy)acetamide
CID 19617618
2-[[4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methylazaniumyl]ethyl-dimethylazanium
CID 7315153

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[2-(benzylamino)-2-oxoethoxy]-2-bromo-5-methoxyphenyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[4-[2-(benzylamino)-2-oxoethoxy]-2-bromo-5-methoxyphenyl]-2H-triazole-4-carboxylate (CID 169401045) is ethyl 5-[4-[2-(benzylamino)-2-oxoethoxy]-2-bromo-5-methoxyphenyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[4-[2-(benzylamino)-2-oxoethoxy]-2-bromo-5-methoxyphenyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[4-[2-(benzylamino)-2-oxoethoxy]-2-bromo-5-methoxyphenyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1cc(OC)c(OCC(=O)NCc2ccccc2)cc1Br.
What is the InChIKey of ethyl 5-[4-[2-(benzylamino)-2-oxoethoxy]-2-bromo-5-methoxyphenyl]-2H-triazole-4-carboxylate?
The InChIKey is MVYRVIKZIQIOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O5/c1-3-30-21(28)20-19(24-26-25-20)14-9-16(29-2)17(10-15(14)22)31-12-18(27)23-11-13-7-5-4-6-8-13/h4-10H,3,11-12H2,1-2H3,(H,23,27)(H,24,25,26).
What are the key properties of ethyl 5-[4-[2-(benzylamino)-2-oxoethoxy]-2-bromo-5-methoxyphenyl]-2H-triazole-4-carboxylate?
ethyl 5-[4-[2-(benzylamino)-2-oxoethoxy]-2-bromo-5-methoxyphenyl]-2H-triazole-4-carboxylate has a molecular weight of 489.33 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[2-(benzylamino)-2-oxoethoxy]-2-bromo-5-methoxyphenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169401045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).