ethyl 1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]triazole-4-carboxylate

C15H18N4O5 — CID 122241516

IUPACethyl 1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(CC(=O)Nc2ccc(OC)c(OC)c2)nn1
InChIInChI=1S/C15H18N4O5/c1-4-24-15(21)11-8-19(18-17-11)9-14(20)16-10-5-6-12(22-2)13(7-10)23-3/h5-8H,4,9H2,1-3H3,(H,16,20)
InChIKeyGLXKXVMDAOZYIY-UHFFFAOYSA-N
MW334.33 g/mol
LogP1.11
Rot. Bonds7

About ethyl 1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]triazole-4-carboxylate

ethyl 1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]triazole-4-carboxylate (PubChem CID 122241516) has the molecular formula C15H18N4O5 and a molecular weight of 334.33 g/mol. Its IUPAC name is ethyl 1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]triazole-4-carboxylate
PubChem CID122241516
Molecular FormulaC15H18N4O5
Molecular Weight334.33 g/mol
Exact Mass334.13
IUPAC Nameethyl 1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(CC(=O)Nc2ccc(OC)c(OC)c2)nn1
InChIInChI=1S/C15H18N4O5/c1-4-24-15(21)11-8-19(18-17-11)9-14(20)16-10-5-6-12(22-2)13(7-10)23-3/h5-8H,4,9H2,1-3H3,(H,16,20)
InChIKeyGLXKXVMDAOZYIY-UHFFFAOYSA-N
XLogP1.11
TPSA104.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[2-(3-fluoro-4-methoxyanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 66289937
methyl 1-[2-(4-acetamidoanilino)-2-oxoethyl]triazole-4-carboxylate
CID 122241471
ethyl 4-[[3-(3,4-dimethoxyanilino)-3-oxopropanoyl]amino]benzoate
CID 108956010
methyl 1-[2-(2,4-dimethoxyanilino)-2-oxoethyl]triazole-4-carboxylate
CID 122241487
ethyl 4-[[2-(3,4-dimethoxyanilino)-2-oxoethyl]amino]benzoate
CID 109009646
ethyl 4-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-2-methylfuro[3,2-b]pyrrole-5-carboxylate
CID 1438767
2-(4-acetamidotriazol-1-yl)-N-(3-chloro-4-methoxyphenyl)acetamide
CID 112521508
2-[4-(2-aminoethyl)triazol-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 116642136
N,N'-bis(3,4-dimethoxyphenyl)propanediamide
CID 21232287
ethyl N-[2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]triazol-4-yl]carbamate
CID 112521547
2-amino-N-(3-ethoxy-4-methoxyphenyl)acetamide
CID 43712593
methyl 1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]triazole-4-carboxylate
CID 44511232

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]triazole-4-carboxylate (CID 122241516) is ethyl 1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]triazole-4-carboxylate is CCOC(=O)c1cn(CC(=O)Nc2ccc(OC)c(OC)c2)nn1.
What is the InChIKey of ethyl 1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]triazole-4-carboxylate?
The InChIKey is GLXKXVMDAOZYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O5/c1-4-24-15(21)11-8-19(18-17-11)9-14(20)16-10-5-6-12(22-2)13(7-10)23-3/h5-8H,4,9H2,1-3H3,(H,16,20).
What are the key properties of ethyl 1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]triazole-4-carboxylate?
ethyl 1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]triazole-4-carboxylate has a molecular weight of 334.33 g/mol, XLogP of 1.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]triazole-4-carboxylate is sourced from PubChem (CID 122241516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).