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

C21H19Cl3N4O — CID 44571382

IUPAC4-(4-chlorophenyl)-N-cyclohexyl-5-(2,4-dichlorophenyl)triazole-2-carboxamide
SMILESO=C(NC1CCCCC1)n1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C21H19Cl3N4O/c22-14-8-6-13(7-9-14)19-20(17-11-10-15(23)12-18(17)24)27-28(26-19)21(29)25-16-4-2-1-3-5-16/h6-12,16H,1-5H2,(H,25,29)
InChIKeyINAFCCZYSLWLHC-UHFFFAOYSA-N
MW449.77 g/mol
LogP6.46
Rot. Bonds3

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

4-(4-chlorophenyl)-N-cyclohexyl-5-(2,4-dichlorophenyl)triazole-2-carboxamide (PubChem CID 44571382) has the molecular formula C21H19Cl3N4O and a molecular weight of 449.77 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-cyclohexyl-5-(2,4-dichlorophenyl)triazole-2-carboxamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-cyclohexyl-5-(2,4-dichlorophenyl)triazole-2-carboxamide
PubChem CID44571382
Molecular FormulaC21H19Cl3N4O
Molecular Weight449.77 g/mol
Exact Mass448.06
IUPAC Name4-(4-chlorophenyl)-N-cyclohexyl-5-(2,4-dichlorophenyl)triazole-2-carboxamide
SMILESO=C(NC1CCCCC1)n1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C21H19Cl3N4O/c22-14-8-6-13(7-9-14)19-20(17-11-10-15(23)12-18(17)24)27-28(26-19)21(29)25-16-4-2-1-3-5-16/h6-12,16H,1-5H2,(H,25,29)
InChIKeyINAFCCZYSLWLHC-UHFFFAOYSA-N
XLogP6.46
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.77
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-cyclohexyl-5-(2,4-dichlorophenyl)triazole-2-carboxamide?
The IUPAC name of 4-(4-chlorophenyl)-N-cyclohexyl-5-(2,4-dichlorophenyl)triazole-2-carboxamide (CID 44571382) is 4-(4-chlorophenyl)-N-cyclohexyl-5-(2,4-dichlorophenyl)triazole-2-carboxamide.
What is the SMILES notation for 4-(4-chlorophenyl)-N-cyclohexyl-5-(2,4-dichlorophenyl)triazole-2-carboxamide?
The canonical SMILES for 4-(4-chlorophenyl)-N-cyclohexyl-5-(2,4-dichlorophenyl)triazole-2-carboxamide is O=C(NC1CCCCC1)n1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 4-(4-chlorophenyl)-N-cyclohexyl-5-(2,4-dichlorophenyl)triazole-2-carboxamide?
The InChIKey is INAFCCZYSLWLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl3N4O/c22-14-8-6-13(7-9-14)19-20(17-11-10-15(23)12-18(17)24)27-28(26-19)21(29)25-16-4-2-1-3-5-16/h6-12,16H,1-5H2,(H,25,29).
What are the key properties of 4-(4-chlorophenyl)-N-cyclohexyl-5-(2,4-dichlorophenyl)triazole-2-carboxamide?
4-(4-chlorophenyl)-N-cyclohexyl-5-(2,4-dichlorophenyl)triazole-2-carboxamide has a molecular weight of 449.77 g/mol, XLogP of 6.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-cyclohexyl-5-(2,4-dichlorophenyl)triazole-2-carboxamide is sourced from PubChem (CID 44571382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).