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

C14H13ClN4O5 — CID 3241360

IUPACdimethyl 1-[2-(3-chloroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(CC(=O)Nc2cccc(Cl)c2)c1C(=O)OC
InChIInChI=1S/C14H13ClN4O5/c1-23-13(21)11-12(14(22)24-2)19(18-17-11)7-10(20)16-9-5-3-4-8(15)6-9/h3-6H,7H2,1-2H3,(H,16,20)
InChIKeyJLHKBSWDOPSEIV-UHFFFAOYSA-N
MW352.73 g/mol
LogP1.14
Rot. Bonds5

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

dimethyl 1-[2-(3-chloroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate (PubChem CID 3241360) has the molecular formula C14H13ClN4O5 and a molecular weight of 352.73 g/mol. Its IUPAC name is dimethyl 1-[2-(3-chloroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[2-(3-chloroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
PubChem CID3241360
Molecular FormulaC14H13ClN4O5
Molecular Weight352.73 g/mol
Exact Mass352.06
IUPAC Namedimethyl 1-[2-(3-chloroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(CC(=O)Nc2cccc(Cl)c2)c1C(=O)OC
InChIInChI=1S/C14H13ClN4O5/c1-23-13(21)11-12(14(22)24-2)19(18-17-11)7-10(20)16-9-5-3-4-8(15)6-9/h3-6H,7H2,1-2H3,(H,16,20)
InChIKeyJLHKBSWDOPSEIV-UHFFFAOYSA-N
XLogP1.14
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.73
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[2-(3-chloroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 1-[2-(3-chloroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate (CID 3241360) is dimethyl 1-[2-(3-chloroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-[2-(3-chloroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 1-[2-(3-chloroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate is COC(=O)c1nnn(CC(=O)Nc2cccc(Cl)c2)c1C(=O)OC.
What is the InChIKey of dimethyl 1-[2-(3-chloroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate?
The InChIKey is JLHKBSWDOPSEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O5/c1-23-13(21)11-12(14(22)24-2)19(18-17-11)7-10(20)16-9-5-3-4-8(15)6-9/h3-6H,7H2,1-2H3,(H,16,20).
What are the key properties of dimethyl 1-[2-(3-chloroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate?
dimethyl 1-[2-(3-chloroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate has a molecular weight of 352.73 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[2-(3-chloroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate is sourced from PubChem (CID 3241360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).