dimethyl 1-[2-(2,6-dichloroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate

C14H12Cl2N4O5 — CID 50927884

IUPACdimethyl 1-[2-(2,6-dichloroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(CC(=O)Nc2c(Cl)cccc2Cl)c1C(=O)OC
InChIInChI=1S/C14H12Cl2N4O5/c1-24-13(22)11-12(14(23)25-2)20(19-18-11)6-9(21)17-10-7(15)4-3-5-8(10)16/h3-5H,6H2,1-2H3,(H,17,21)
InChIKeyCVMGLGIFTAGFNA-UHFFFAOYSA-N
MW387.18 g/mol
LogP1.80
Rot. Bonds5

About dimethyl 1-[2-(2,6-dichloroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate

dimethyl 1-[2-(2,6-dichloroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate (PubChem CID 50927884) has the molecular formula C14H12Cl2N4O5 and a molecular weight of 387.18 g/mol. Its IUPAC name is dimethyl 1-[2-(2,6-dichloroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[2-(2,6-dichloroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
PubChem CID50927884
Molecular FormulaC14H12Cl2N4O5
Molecular Weight387.18 g/mol
Exact Mass386.02
IUPAC Namedimethyl 1-[2-(2,6-dichloroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(CC(=O)Nc2c(Cl)cccc2Cl)c1C(=O)OC
InChIInChI=1S/C14H12Cl2N4O5/c1-24-13(22)11-12(14(23)25-2)20(19-18-11)6-9(21)17-10-7(15)4-3-5-8(10)16/h3-5H,6H2,1-2H3,(H,17,21)
InChIKeyCVMGLGIFTAGFNA-UHFFFAOYSA-N
XLogP1.80
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.18
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl 1-[2-(3-fluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 4208435
dimethyl 1-[2-(2-carbamoylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 15994870
dimethyl 1-[2-(4-methoxyanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 4208144
dimethyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 20852202
dimethyl 1-[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl]triazole-4,5-dicarboxylate
CID 12005381
dimethyl 1-[2-(4-methylphenyl)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 50927871
N-(2,6-dichlorophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 2714538
diethyl 1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 6619290
methyl 5-amino-1-(2-anilino-2-oxoethyl)triazole-4-carboxylate
CID 4610938
dimethyl 1-(phenylmethoxymethyl)triazole-4,5-dicarboxylate
CID 14223190
methyl N-[2-(2,6-dichloroanilino)-2-oxoethyl]carbamate
CID 113001448
methyl 1-[(2-chloro-6-fluorophenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylate
CID 102643661

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[2-(2,6-dichloroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 1-[2-(2,6-dichloroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate (CID 50927884) is dimethyl 1-[2-(2,6-dichloroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-[2-(2,6-dichloroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 1-[2-(2,6-dichloroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate is COC(=O)c1nnn(CC(=O)Nc2c(Cl)cccc2Cl)c1C(=O)OC.
What is the InChIKey of dimethyl 1-[2-(2,6-dichloroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate?
The InChIKey is CVMGLGIFTAGFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N4O5/c1-24-13(22)11-12(14(23)25-2)20(19-18-11)6-9(21)17-10-7(15)4-3-5-8(10)16/h3-5H,6H2,1-2H3,(H,17,21).
What are the key properties of dimethyl 1-[2-(2,6-dichloroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate?
dimethyl 1-[2-(2,6-dichloroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate has a molecular weight of 387.18 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[2-(2,6-dichloroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate is sourced from PubChem (CID 50927884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).