propyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate

C18H14Cl3N3O2 — CID 25195090

IUPACpropyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate
SMILESCCCOC(=O)c1nnn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C18H14Cl3N3O2/c1-2-9-26-18(25)16-17(11-3-5-12(19)6-4-11)24(23-22-16)15-8-7-13(20)10-14(15)21/h3-8,10H,2,9H2,1H3
InChIKeyZJHQAQCOXXBING-UHFFFAOYSA-N
MW410.69 g/mol
LogP5.46
Rot. Bonds5

About propyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate

propyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate (PubChem CID 25195090) has the molecular formula C18H14Cl3N3O2 and a molecular weight of 410.69 g/mol. Its IUPAC name is propyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate.

Molecular Properties

Compound Namepropyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate
PubChem CID25195090
Molecular FormulaC18H14Cl3N3O2
Molecular Weight410.69 g/mol
Exact Mass409.02
IUPAC Namepropyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate
SMILESCCCOC(=O)c1nnn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C18H14Cl3N3O2/c1-2-9-26-18(25)16-17(11-3-5-12(19)6-4-11)24(23-22-16)15-8-7-13(20)10-14(15)21/h3-8,10H,2,9H2,1H3
InChIKeyZJHQAQCOXXBING-UHFFFAOYSA-N
XLogP5.46
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.69
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate?
The IUPAC name of propyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate (CID 25195090) is propyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate.
What is the SMILES notation for propyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate?
The canonical SMILES for propyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate is CCCOC(=O)c1nnn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of propyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate?
The InChIKey is ZJHQAQCOXXBING-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl3N3O2/c1-2-9-26-18(25)16-17(11-3-5-12(19)6-4-11)24(23-22-16)15-8-7-13(20)10-14(15)21/h3-8,10H,2,9H2,1H3.
What are the key properties of propyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate?
propyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate has a molecular weight of 410.69 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate is sourced from PubChem (CID 25195090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).