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

C21H18Cl3N3O2 — CID 44571500

IUPACcyclohexyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate
SMILESO=C(OC1CCCCC1)c1nnn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C21H18Cl3N3O2/c22-14-8-6-13(7-9-14)20-19(21(28)29-16-4-2-1-3-5-16)25-26-27(20)18-11-10-15(23)12-17(18)24/h6-12,16H,1-5H2
InChIKeyFOIJCEMVBLGORY-UHFFFAOYSA-N
MW450.75 g/mol
LogP6.38
Rot. Bonds4

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

cyclohexyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate (PubChem CID 44571500) has the molecular formula C21H18Cl3N3O2 and a molecular weight of 450.75 g/mol. Its IUPAC name is cyclohexyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate.

Molecular Properties

Compound Namecyclohexyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate
PubChem CID44571500
Molecular FormulaC21H18Cl3N3O2
Molecular Weight450.75 g/mol
Exact Mass449.05
IUPAC Namecyclohexyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate
SMILESO=C(OC1CCCCC1)c1nnn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C21H18Cl3N3O2/c22-14-8-6-13(7-9-14)20-19(21(28)29-16-4-2-1-3-5-16)25-26-27(20)18-11-10-15(23)12-17(18)24/h6-12,16H,1-5H2
InChIKeyFOIJCEMVBLGORY-UHFFFAOYSA-N
XLogP6.38
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.75
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate?
The IUPAC name of cyclohexyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate (CID 44571500) is cyclohexyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate.
What is the SMILES notation for cyclohexyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate?
The canonical SMILES for cyclohexyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate is O=C(OC1CCCCC1)c1nnn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of cyclohexyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate?
The InChIKey is FOIJCEMVBLGORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl3N3O2/c22-14-8-6-13(7-9-14)20-19(21(28)29-16-4-2-1-3-5-16)25-26-27(20)18-11-10-15(23)12-17(18)24/h6-12,16H,1-5H2.
What are the key properties of cyclohexyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate?
cyclohexyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate has a molecular weight of 450.75 g/mol, XLogP of 6.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate is sourced from PubChem (CID 44571500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).