diethyl 1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate

C17H19ClN4O5 — CID 6619290

IUPACdiethyl 1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
SMILESCCOC(=O)c1nnn(CC(=O)Nc2ccc(C)cc2Cl)c1C(=O)OCC
InChIInChI=1S/C17H19ClN4O5/c1-4-26-16(24)14-15(17(25)27-5-2)22(21-20-14)9-13(23)19-12-7-6-10(3)8-11(12)18/h6-8H,4-5,9H2,1-3H3,(H,19,23)
InChIKeyNNSVBCZTWOGYSO-UHFFFAOYSA-N
MW394.82 g/mol
LogP2.23
Rot. Bonds7

About diethyl 1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate

diethyl 1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate (PubChem CID 6619290) has the molecular formula C17H19ClN4O5 and a molecular weight of 394.82 g/mol. Its IUPAC name is diethyl 1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
PubChem CID6619290
Molecular FormulaC17H19ClN4O5
Molecular Weight394.82 g/mol
Exact Mass394.10
IUPAC Namediethyl 1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
SMILESCCOC(=O)c1nnn(CC(=O)Nc2ccc(C)cc2Cl)c1C(=O)OCC
InChIInChI=1S/C17H19ClN4O5/c1-4-26-16(24)14-15(17(25)27-5-2)22(21-20-14)9-13(23)19-12-7-6-10(3)8-11(12)18/h6-8H,4-5,9H2,1-3H3,(H,19,23)
InChIKeyNNSVBCZTWOGYSO-UHFFFAOYSA-N
XLogP2.23
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.82
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

diethyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 20852224
1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-N-(2,4-difluorophenyl)-5-methyltriazole-4-carboxamide
CID 53335365
2-(5-tert-butyltetrazol-1-yl)-N-(2-chloro-4-methylphenyl)acetamide
CID 51089388
diethyl 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 20852227
1-[2-(4-bromoanilino)-2-oxoethyl]-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335107
N-(2-chloro-4-methylphenyl)-5-methyl-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 53365946
N-(2-chloro-4-methylphenyl)-1-[2-(3,4-dimethylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53334981
1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335352
diethyl 1-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]triazole-4,5-dicarboxylate
CID 15988255
dimethyl 1-[2-(2,6-dichloroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 50927884
1-[2-(2-bromo-4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylic acid
CID 112707385
1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335287

Frequently Asked Questions

What is the IUPAC name of diethyl 1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate?
The IUPAC name of diethyl 1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate (CID 6619290) is diethyl 1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate.
What is the SMILES notation for diethyl 1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate?
The canonical SMILES for diethyl 1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate is CCOC(=O)c1nnn(CC(=O)Nc2ccc(C)cc2Cl)c1C(=O)OCC.
What is the InChIKey of diethyl 1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate?
The InChIKey is NNSVBCZTWOGYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O5/c1-4-26-16(24)14-15(17(25)27-5-2)22(21-20-14)9-13(23)19-12-7-6-10(3)8-11(12)18/h6-8H,4-5,9H2,1-3H3,(H,19,23).
What are the key properties of diethyl 1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate?
diethyl 1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate has a molecular weight of 394.82 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate is sourced from PubChem (CID 6619290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).