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

C22H14Cl3N3O2 — CID 44571499

IUPACbenzyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate
SMILESO=C(OCc1ccccc1)c1nnn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C22H14Cl3N3O2/c23-16-8-6-15(7-9-16)21-20(22(29)30-13-14-4-2-1-3-5-14)26-27-28(21)19-11-10-17(24)12-18(19)25/h1-12H,13H2
InChIKeyXZIICELFYOCPCX-UHFFFAOYSA-N
MW458.73 g/mol
LogP6.25
Rot. Bonds5

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

benzyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate (PubChem CID 44571499) has the molecular formula C22H14Cl3N3O2 and a molecular weight of 458.73 g/mol. Its IUPAC name is benzyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate
PubChem CID44571499
Molecular FormulaC22H14Cl3N3O2
Molecular Weight458.73 g/mol
Exact Mass457.02
IUPAC Namebenzyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate
SMILESO=C(OCc1ccccc1)c1nnn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C22H14Cl3N3O2/c23-16-8-6-15(7-9-16)21-20(22(29)30-13-14-4-2-1-3-5-14)26-27-28(21)19-11-10-17(24)12-18(19)25/h1-12H,13H2
InChIKeyXZIICELFYOCPCX-UHFFFAOYSA-N
XLogP6.25
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.73
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate?
The IUPAC name of benzyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate (CID 44571499) is benzyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate.
What is the SMILES notation for benzyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate?
The canonical SMILES for benzyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate is O=C(OCc1ccccc1)c1nnn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of benzyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate?
The InChIKey is XZIICELFYOCPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl3N3O2/c23-16-8-6-15(7-9-16)21-20(22(29)30-13-14-4-2-1-3-5-14)26-27-28(21)19-11-10-17(24)12-18(19)25/h1-12H,13H2.
What are the key properties of benzyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate?
benzyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate has a molecular weight of 458.73 g/mol, XLogP of 6.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylate is sourced from PubChem (CID 44571499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).