4,5-bis(2,4-dichlorophenyl)-N-hexyltriazole-2-carboxamide

C21H20Cl4N4O — CID 59363141

IUPAC4,5-bis(2,4-dichlorophenyl)-N-hexyltriazole-2-carboxamide
SMILESCCCCCCNC(=O)n1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C21H20Cl4N4O/c1-2-3-4-5-10-26-21(30)29-27-19(15-8-6-13(22)11-17(15)24)20(28-29)16-9-7-14(23)12-18(16)25/h6-9,11-12H,2-5,10H2,1H3,(H,26,30)
InChIKeyJQTBYGWBJKJVSV-UHFFFAOYSA-N
MW486.23 g/mol
LogP7.36
Rot. Bonds7

About 4,5-bis(2,4-dichlorophenyl)-N-hexyltriazole-2-carboxamide

4,5-bis(2,4-dichlorophenyl)-N-hexyltriazole-2-carboxamide (PubChem CID 59363141) has the molecular formula C21H20Cl4N4O and a molecular weight of 486.23 g/mol. Its IUPAC name is 4,5-bis(2,4-dichlorophenyl)-N-hexyltriazole-2-carboxamide.

Molecular Properties

Compound Name4,5-bis(2,4-dichlorophenyl)-N-hexyltriazole-2-carboxamide
PubChem CID59363141
Molecular FormulaC21H20Cl4N4O
Molecular Weight486.23 g/mol
Exact Mass484.04
IUPAC Name4,5-bis(2,4-dichlorophenyl)-N-hexyltriazole-2-carboxamide
SMILESCCCCCCNC(=O)n1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C21H20Cl4N4O/c1-2-3-4-5-10-26-21(30)29-27-19(15-8-6-13(22)11-17(15)24)20(28-29)16-9-7-14(23)12-18(16)25/h6-9,11-12H,2-5,10H2,1H3,(H,26,30)
InChIKeyJQTBYGWBJKJVSV-UHFFFAOYSA-N
XLogP7.36
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.23
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(2,4-dichlorophenyl)-N-hexyltriazole-2-carboxamide?
The IUPAC name of 4,5-bis(2,4-dichlorophenyl)-N-hexyltriazole-2-carboxamide (CID 59363141) is 4,5-bis(2,4-dichlorophenyl)-N-hexyltriazole-2-carboxamide.
What is the SMILES notation for 4,5-bis(2,4-dichlorophenyl)-N-hexyltriazole-2-carboxamide?
The canonical SMILES for 4,5-bis(2,4-dichlorophenyl)-N-hexyltriazole-2-carboxamide is CCCCCCNC(=O)n1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 4,5-bis(2,4-dichlorophenyl)-N-hexyltriazole-2-carboxamide?
The InChIKey is JQTBYGWBJKJVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl4N4O/c1-2-3-4-5-10-26-21(30)29-27-19(15-8-6-13(22)11-17(15)24)20(28-29)16-9-7-14(23)12-18(16)25/h6-9,11-12H,2-5,10H2,1H3,(H,26,30).
What are the key properties of 4,5-bis(2,4-dichlorophenyl)-N-hexyltriazole-2-carboxamide?
4,5-bis(2,4-dichlorophenyl)-N-hexyltriazole-2-carboxamide has a molecular weight of 486.23 g/mol, XLogP of 7.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(2,4-dichlorophenyl)-N-hexyltriazole-2-carboxamide is sourced from PubChem (CID 59363141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).