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

C15H15ClN4O5 — CID 3239670

IUPACdimethyl 1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(CC(=O)Nc2cccc(Cl)c2C)c1C(=O)OC
InChIInChI=1S/C15H15ClN4O5/c1-8-9(16)5-4-6-10(8)17-11(21)7-20-13(15(23)25-3)12(18-19-20)14(22)24-2/h4-6H,7H2,1-3H3,(H,17,21)
InChIKeyCAYVZMSCSCGEQC-UHFFFAOYSA-N
MW366.76 g/mol
LogP1.45
Rot. Bonds5

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

dimethyl 1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate (PubChem CID 3239670) has the molecular formula C15H15ClN4O5 and a molecular weight of 366.76 g/mol. Its IUPAC name is dimethyl 1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
PubChem CID3239670
Molecular FormulaC15H15ClN4O5
Molecular Weight366.76 g/mol
Exact Mass366.07
IUPAC Namedimethyl 1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(CC(=O)Nc2cccc(Cl)c2C)c1C(=O)OC
InChIInChI=1S/C15H15ClN4O5/c1-8-9(16)5-4-6-10(8)17-11(21)7-20-13(15(23)25-3)12(18-19-20)14(22)24-2/h4-6H,7H2,1-3H3,(H,17,21)
InChIKeyCAYVZMSCSCGEQC-UHFFFAOYSA-N
XLogP1.45
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.76
LogP ≤ 51.45
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-chloro-2-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate (CID 3239670) is dimethyl 1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate is COC(=O)c1nnn(CC(=O)Nc2cccc(Cl)c2C)c1C(=O)OC.
What is the InChIKey of dimethyl 1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate?
The InChIKey is CAYVZMSCSCGEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O5/c1-8-9(16)5-4-6-10(8)17-11(21)7-20-13(15(23)25-3)12(18-19-20)14(22)24-2/h4-6H,7H2,1-3H3,(H,17,21).
What are the key properties of dimethyl 1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate?
dimethyl 1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate has a molecular weight of 366.76 g/mol, XLogP of 1.45, 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-chloro-2-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate is sourced from PubChem (CID 3239670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).