dimethyl 1-[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl]triazole-4,5-dicarboxylate

C17H19N5O6 — CID 12005381

IUPACdimethyl 1-[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl]triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(CC(=O)NC(=O)Nc2cccc(C)c2C)c1C(=O)OC
InChIInChI=1S/C17H19N5O6/c1-9-6-5-7-11(10(9)2)18-17(26)19-12(23)8-22-14(16(25)28-4)13(20-21-22)15(24)27-3/h5-7H,8H2,1-4H3,(H2,18,19,23,26)
InChIKeySNVMUUHCPJVPKO-UHFFFAOYSA-N
MW389.37 g/mol
LogP0.82
Rot. Bonds5

About dimethyl 1-[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl]triazole-4,5-dicarboxylate

dimethyl 1-[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl]triazole-4,5-dicarboxylate (PubChem CID 12005381) has the molecular formula C17H19N5O6 and a molecular weight of 389.37 g/mol. Its IUPAC name is dimethyl 1-[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl]triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl]triazole-4,5-dicarboxylate
PubChem CID12005381
Molecular FormulaC17H19N5O6
Molecular Weight389.37 g/mol
Exact Mass389.13
IUPAC Namedimethyl 1-[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl]triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(CC(=O)NC(=O)Nc2cccc(C)c2C)c1C(=O)OC
InChIInChI=1S/C17H19N5O6/c1-9-6-5-7-11(10(9)2)18-17(26)19-12(23)8-22-14(16(25)28-4)13(20-21-22)15(24)27-3/h5-7H,8H2,1-4H3,(H2,18,19,23,26)
InChIKeySNVMUUHCPJVPKO-UHFFFAOYSA-N
XLogP0.82
TPSA141.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

diethyl 1-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]triazole-4,5-dicarboxylate
CID 15988255
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
N-[(2,3-dimethylphenyl)carbamoyl]-2-(5-phenyltetrazol-2-yl)acetamide
CID 26295234
dimethyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 20852202
ethyl 2-[[2-[4-[(2,3-dimethylphenyl)carbamoyl]-5-methyltriazol-1-yl]acetyl]amino]benzoate
CID 53365898
5-amino-N-(2,3-dimethylphenyl)-1-[2-(4-methylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 20853818
dimethyl 1-[2-(4-methylphenyl)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 50927871
5-amino-1-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(2,4-dimethylphenyl)triazole-4-carboxamide
CID 20923677
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate
CID 55999619
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate
CID 27727355
5-amino-1-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(3-fluorophenyl)triazole-4-carboxamide
CID 20853717

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl]triazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 1-[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl]triazole-4,5-dicarboxylate (CID 12005381) is dimethyl 1-[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl]triazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl]triazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 1-[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl]triazole-4,5-dicarboxylate is COC(=O)c1nnn(CC(=O)NC(=O)Nc2cccc(C)c2C)c1C(=O)OC.
What is the InChIKey of dimethyl 1-[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl]triazole-4,5-dicarboxylate?
The InChIKey is SNVMUUHCPJVPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O6/c1-9-6-5-7-11(10(9)2)18-17(26)19-12(23)8-22-14(16(25)28-4)13(20-21-22)15(24)27-3/h5-7H,8H2,1-4H3,(H2,18,19,23,26).
What are the key properties of dimethyl 1-[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl]triazole-4,5-dicarboxylate?
dimethyl 1-[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl]triazole-4,5-dicarboxylate has a molecular weight of 389.37 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl]triazole-4,5-dicarboxylate is sourced from PubChem (CID 12005381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).