diethyl 1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate

C18H22N4O5 — CID 15988206

IUPACdiethyl 1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
SMILESCCOC(=O)c1nnn(CC(=O)Nc2cc(C)cc(C)c2)c1C(=O)OCC
InChIInChI=1S/C18H22N4O5/c1-5-26-17(24)15-16(18(25)27-6-2)22(21-20-15)10-14(23)19-13-8-11(3)7-12(4)9-13/h7-9H,5-6,10H2,1-4H3,(H,19,23)
InChIKeyKHXOKSDKCATVEP-UHFFFAOYSA-N
MW374.40 g/mol
LogP1.89
Rot. Bonds7

About diethyl 1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate

diethyl 1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate (PubChem CID 15988206) has the molecular formula C18H22N4O5 and a molecular weight of 374.40 g/mol. Its IUPAC name is diethyl 1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
PubChem CID15988206
Molecular FormulaC18H22N4O5
Molecular Weight374.40 g/mol
Exact Mass374.16
IUPAC Namediethyl 1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
SMILESCCOC(=O)c1nnn(CC(=O)Nc2cc(C)cc(C)c2)c1C(=O)OCC
InChIInChI=1S/C18H22N4O5/c1-5-26-17(24)15-16(18(25)27-6-2)22(21-20-15)10-14(23)19-13-8-11(3)7-12(4)9-13/h7-9H,5-6,10H2,1-4H3,(H,19,23)
InChIKeyKHXOKSDKCATVEP-UHFFFAOYSA-N
XLogP1.89
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of diethyl 1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate?
The IUPAC name of diethyl 1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate (CID 15988206) is diethyl 1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate.
What is the SMILES notation for diethyl 1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate?
The canonical SMILES for diethyl 1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate is CCOC(=O)c1nnn(CC(=O)Nc2cc(C)cc(C)c2)c1C(=O)OCC.
What is the InChIKey of diethyl 1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate?
The InChIKey is KHXOKSDKCATVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5/c1-5-26-17(24)15-16(18(25)27-6-2)22(21-20-15)10-14(23)19-13-8-11(3)7-12(4)9-13/h7-9H,5-6,10H2,1-4H3,(H,19,23).
What are the key properties of diethyl 1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate?
diethyl 1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate has a molecular weight of 374.40 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate is sourced from PubChem (CID 15988206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).