diethyl 1-(4-chlorophenyl)triazole-4,5-dicarboxylate

C14H14ClN3O4 — CID 7184900

IUPACdiethyl 1-(4-chlorophenyl)triazole-4,5-dicarboxylate
SMILESCCOC(=O)c1nnn(-c2ccc(Cl)cc2)c1C(=O)OCC
InChIInChI=1S/C14H14ClN3O4/c1-3-21-13(19)11-12(14(20)22-4-2)18(17-16-11)10-7-5-9(15)6-8-10/h5-8H,3-4H2,1-2H3
InChIKeyRSANPVJDODXLHL-UHFFFAOYSA-N
MW323.74 g/mol
LogP2.27
Rot. Bonds5

About diethyl 1-(4-chlorophenyl)triazole-4,5-dicarboxylate

diethyl 1-(4-chlorophenyl)triazole-4,5-dicarboxylate (PubChem CID 7184900) has the molecular formula C14H14ClN3O4 and a molecular weight of 323.74 g/mol. Its IUPAC name is diethyl 1-(4-chlorophenyl)triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-(4-chlorophenyl)triazole-4,5-dicarboxylate
PubChem CID7184900
Molecular FormulaC14H14ClN3O4
Molecular Weight323.74 g/mol
Exact Mass323.07
IUPAC Namediethyl 1-(4-chlorophenyl)triazole-4,5-dicarboxylate
SMILESCCOC(=O)c1nnn(-c2ccc(Cl)cc2)c1C(=O)OCC
InChIInChI=1S/C14H14ClN3O4/c1-3-21-13(19)11-12(14(20)22-4-2)18(17-16-11)10-7-5-9(15)6-8-10/h5-8H,3-4H2,1-2H3
InChIKeyRSANPVJDODXLHL-UHFFFAOYSA-N
XLogP2.27
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.74
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4-chlorophenyl)methyl 1-(4-ethylphenyl)-5-methyltriazole-4-carboxylate
CID 50763975
ethyl 1-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]triazole-4-carboxylate
CID 164668350
ethyl 5-amino-1-(4-carbamoylphenyl)triazole-4-carboxylate
CID 82195352
ethyl 3-(4-chlorophenyl)-2,5-dimethylimidazole-4-carboxylate
CID 164852991
ethyl 1-(4-chlorophenyl)-5-methoxy-4-methylpyrazole-3-carboxylate
CID 142640195
ethyl 2-(4-chlorophenyl)-5-methyltriazole-4-carboxylate
CID 50849373
ethyl 1-(3,4-difluorophenyl)-5-methyltriazole-4-carboxylate
CID 58191733
ethyl 1-(4-chlorophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate
CID 82587186
ethyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 43836208
ethyl 4-(4-acetyl-5-methyltriazol-1-yl)benzoate
CID 82201484
ethyl 5-chloro-1-(4-chlorophenyl)pyrazole-3-carboxylate
CID 139926661
ethyl 4-acetyl-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-3-carboxylate
CID 162535284

Frequently Asked Questions

What is the IUPAC name of diethyl 1-(4-chlorophenyl)triazole-4,5-dicarboxylate?
The IUPAC name of diethyl 1-(4-chlorophenyl)triazole-4,5-dicarboxylate (CID 7184900) is diethyl 1-(4-chlorophenyl)triazole-4,5-dicarboxylate.
What is the SMILES notation for diethyl 1-(4-chlorophenyl)triazole-4,5-dicarboxylate?
The canonical SMILES for diethyl 1-(4-chlorophenyl)triazole-4,5-dicarboxylate is CCOC(=O)c1nnn(-c2ccc(Cl)cc2)c1C(=O)OCC.
What is the InChIKey of diethyl 1-(4-chlorophenyl)triazole-4,5-dicarboxylate?
The InChIKey is RSANPVJDODXLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O4/c1-3-21-13(19)11-12(14(20)22-4-2)18(17-16-11)10-7-5-9(15)6-8-10/h5-8H,3-4H2,1-2H3.
What are the key properties of diethyl 1-(4-chlorophenyl)triazole-4,5-dicarboxylate?
diethyl 1-(4-chlorophenyl)triazole-4,5-dicarboxylate has a molecular weight of 323.74 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-(4-chlorophenyl)triazole-4,5-dicarboxylate is sourced from PubChem (CID 7184900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).