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

C22H15Cl3N4O — CID 44572102

IUPACN-benzyl-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)triazole-2-carboxamide
SMILESO=C(NCc1ccccc1)n1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C22H15Cl3N4O/c23-16-8-6-15(7-9-16)20-21(18-11-10-17(24)12-19(18)25)28-29(27-20)22(30)26-13-14-4-2-1-3-5-14/h1-12H,13H2,(H,26,30)
InChIKeyFQZXCUPXKJLHOJ-UHFFFAOYSA-N
MW457.75 g/mol
LogP6.33
Rot. Bonds4

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

N-benzyl-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)triazole-2-carboxamide (PubChem CID 44572102) has the molecular formula C22H15Cl3N4O and a molecular weight of 457.75 g/mol. Its IUPAC name is N-benzyl-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)triazole-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)triazole-2-carboxamide
PubChem CID44572102
Molecular FormulaC22H15Cl3N4O
Molecular Weight457.75 g/mol
Exact Mass456.03
IUPAC NameN-benzyl-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)triazole-2-carboxamide
SMILESO=C(NCc1ccccc1)n1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C22H15Cl3N4O/c23-16-8-6-15(7-9-16)20-21(18-11-10-17(24)12-19(18)25)28-29(27-20)22(30)26-13-14-4-2-1-3-5-14/h1-12H,13H2,(H,26,30)
InChIKeyFQZXCUPXKJLHOJ-UHFFFAOYSA-N
XLogP6.33
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.75
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)triazole-2-carboxamide?
The IUPAC name of N-benzyl-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)triazole-2-carboxamide (CID 44572102) is N-benzyl-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)triazole-2-carboxamide.
What is the SMILES notation for N-benzyl-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)triazole-2-carboxamide?
The canonical SMILES for N-benzyl-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)triazole-2-carboxamide is O=C(NCc1ccccc1)n1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1.
What is the InChIKey of N-benzyl-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)triazole-2-carboxamide?
The InChIKey is FQZXCUPXKJLHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl3N4O/c23-16-8-6-15(7-9-16)20-21(18-11-10-17(24)12-19(18)25)28-29(27-20)22(30)26-13-14-4-2-1-3-5-14/h1-12H,13H2,(H,26,30).
What are the key properties of N-benzyl-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)triazole-2-carboxamide?
N-benzyl-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)triazole-2-carboxamide has a molecular weight of 457.75 g/mol, XLogP of 6.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)triazole-2-carboxamide is sourced from PubChem (CID 44572102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).