5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-hexyl-1,2,4-triazole

C20H20Cl3N3 — CID 10136173

IUPAC5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-hexyl-1,2,4-triazole
SMILESCCCCCCc1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C20H20Cl3N3/c1-2-3-4-5-6-19-24-20(14-7-9-15(21)10-8-14)26(25-19)18-12-11-16(22)13-17(18)23/h7-13H,2-6H2,1H3
InChIKeyUSJFDADYVUDVAX-UHFFFAOYSA-N
MW408.76 g/mol
LogP7.02
Rot. Bonds7

About 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-hexyl-1,2,4-triazole

5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-hexyl-1,2,4-triazole (PubChem CID 10136173) has the molecular formula C20H20Cl3N3 and a molecular weight of 408.76 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-hexyl-1,2,4-triazole.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-hexyl-1,2,4-triazole
PubChem CID10136173
Molecular FormulaC20H20Cl3N3
Molecular Weight408.76 g/mol
Exact Mass407.07
IUPAC Name5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-hexyl-1,2,4-triazole
SMILESCCCCCCc1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C20H20Cl3N3/c1-2-3-4-5-6-19-24-20(14-7-9-15(21)10-8-14)26(25-19)18-12-11-16(22)13-17(18)23/h7-13H,2-6H2,1H3
InChIKeyUSJFDADYVUDVAX-UHFFFAOYSA-N
XLogP7.02
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.76
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-hexyl-1,2,4-triazole?
The IUPAC name of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-hexyl-1,2,4-triazole (CID 10136173) is 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-hexyl-1,2,4-triazole.
What is the SMILES notation for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-hexyl-1,2,4-triazole?
The canonical SMILES for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-hexyl-1,2,4-triazole is CCCCCCc1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-hexyl-1,2,4-triazole?
The InChIKey is USJFDADYVUDVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl3N3/c1-2-3-4-5-6-19-24-20(14-7-9-15(21)10-8-14)26(25-19)18-12-11-16(22)13-17(18)23/h7-13H,2-6H2,1H3.
What are the key properties of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-hexyl-1,2,4-triazole?
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-hexyl-1,2,4-triazole has a molecular weight of 408.76 g/mol, XLogP of 7.02, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-hexyl-1,2,4-triazole is sourced from PubChem (CID 10136173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).