4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-N-(2-phenylethyl)triazole-2-carboxamide

C23H17Cl3N4O — CID 59363142

IUPAC4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-N-(2-phenylethyl)triazole-2-carboxamide
SMILESO=C(NCCc1ccccc1)n1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C23H17Cl3N4O/c24-17-8-6-16(7-9-17)21-22(19-11-10-18(25)14-20(19)26)29-30(28-21)23(31)27-13-12-15-4-2-1-3-5-15/h1-11,14H,12-13H2,(H,27,31)
InChIKeyIISBJVAAUZZQKT-UHFFFAOYSA-N
MW471.78 g/mol
LogP6.37
Rot. Bonds5

About 4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-N-(2-phenylethyl)triazole-2-carboxamide

4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-N-(2-phenylethyl)triazole-2-carboxamide (PubChem CID 59363142) has the molecular formula C23H17Cl3N4O and a molecular weight of 471.78 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-N-(2-phenylethyl)triazole-2-carboxamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-N-(2-phenylethyl)triazole-2-carboxamide
PubChem CID59363142
Molecular FormulaC23H17Cl3N4O
Molecular Weight471.78 g/mol
Exact Mass470.05
IUPAC Name4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-N-(2-phenylethyl)triazole-2-carboxamide
SMILESO=C(NCCc1ccccc1)n1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C23H17Cl3N4O/c24-17-8-6-16(7-9-17)21-22(19-11-10-18(25)14-20(19)26)29-30(28-21)23(31)27-13-12-15-4-2-1-3-5-15/h1-11,14H,12-13H2,(H,27,31)
InChIKeyIISBJVAAUZZQKT-UHFFFAOYSA-N
XLogP6.37
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.78
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-N-(2-phenylethyl)triazole-2-carboxamide?
The IUPAC name of 4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-N-(2-phenylethyl)triazole-2-carboxamide (CID 59363142) is 4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-N-(2-phenylethyl)triazole-2-carboxamide.
What is the SMILES notation for 4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-N-(2-phenylethyl)triazole-2-carboxamide?
The canonical SMILES for 4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-N-(2-phenylethyl)triazole-2-carboxamide is O=C(NCCc1ccccc1)n1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-N-(2-phenylethyl)triazole-2-carboxamide?
The InChIKey is IISBJVAAUZZQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl3N4O/c24-17-8-6-16(7-9-17)21-22(19-11-10-18(25)14-20(19)26)29-30(28-21)23(31)27-13-12-15-4-2-1-3-5-15/h1-11,14H,12-13H2,(H,27,31).
What are the key properties of 4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-N-(2-phenylethyl)triazole-2-carboxamide?
4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-N-(2-phenylethyl)triazole-2-carboxamide has a molecular weight of 471.78 g/mol, XLogP of 6.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-N-(2-phenylethyl)triazole-2-carboxamide is sourced from PubChem (CID 59363142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).