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

C20H19Cl4N3 — CID 10173626

IUPAC1,5-bis(2,4-dichlorophenyl)-3-hexyl-1,2,4-triazole
SMILESCCCCCCc1nc(-c2ccc(Cl)cc2Cl)n(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C20H19Cl4N3/c1-2-3-4-5-6-19-25-20(15-9-7-13(21)11-16(15)23)27(26-19)18-10-8-14(22)12-17(18)24/h7-12H,2-6H2,1H3
InChIKeyZJEIDYSHVWGVHM-UHFFFAOYSA-N
MW443.21 g/mol
LogP7.67
Rot. Bonds7

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

1,5-bis(2,4-dichlorophenyl)-3-hexyl-1,2,4-triazole (PubChem CID 10173626) has the molecular formula C20H19Cl4N3 and a molecular weight of 443.21 g/mol. Its IUPAC name is 1,5-bis(2,4-dichlorophenyl)-3-hexyl-1,2,4-triazole.

Molecular Properties

Compound Name1,5-bis(2,4-dichlorophenyl)-3-hexyl-1,2,4-triazole
PubChem CID10173626
Molecular FormulaC20H19Cl4N3
Molecular Weight443.21 g/mol
Exact Mass441.03
IUPAC Name1,5-bis(2,4-dichlorophenyl)-3-hexyl-1,2,4-triazole
SMILESCCCCCCc1nc(-c2ccc(Cl)cc2Cl)n(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C20H19Cl4N3/c1-2-3-4-5-6-19-25-20(15-9-7-13(21)11-16(15)23)27(26-19)18-10-8-14(22)12-17(18)24/h7-12H,2-6H2,1H3
InChIKeyZJEIDYSHVWGVHM-UHFFFAOYSA-N
XLogP7.67
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.21
LogP ≤ 57.67
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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Related Compounds

5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-hexyl-1H-1,2,4-triazole
CID 10136173
3-Biphenyl-4-yl-4-(2-chlorophenyl)-5-methyl-4H-1,2,4-triazole
CID 50994827
1,5-di(4-chlorophenyl)-1H-1,2,3,4-tetraazole
CID 2799602
1H-1,2,4-Triazole, 1,5-bis(4-chlorophenyl)-3-(methylthio)-
CID 3063088
N-((5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl)methyl)cyclopentanamine
CID 45270175
5-(4-Chlorophenyl)-3-ethyl-1-phenyl-1,2,4-triazole
CID 10125429
1,5-Bis(4-chlorophenyl)-3-hexyl-1,2,4-triazole
CID 10309282
1,5-Bis(4-chlorophenyl)-3-ethyl-1,2,4-triazole
CID 14531287
1-(2,4-Dichlorophenyl)-5-(4-fluorophenyl)-3-hexyl-1h-1,2,4-triazole
CID 25068335
1-(2,4-Dichlorophenyl)-5-(4-fluorophenyl)-3-heptyl-1h-1,2,4-triazole
CID 129706561
1,5-Bis(4-chlorophenyl)-1H-1,2,4-triazole
CID 4061955
5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-1h-1,2,4-triazole
CID 25068339

Frequently Asked Questions

What is the IUPAC name of 1,5-bis(2,4-dichlorophenyl)-3-hexyl-1,2,4-triazole?
The IUPAC name of 1,5-bis(2,4-dichlorophenyl)-3-hexyl-1,2,4-triazole (CID 10173626) is 1,5-bis(2,4-dichlorophenyl)-3-hexyl-1,2,4-triazole.
What is the SMILES notation for 1,5-bis(2,4-dichlorophenyl)-3-hexyl-1,2,4-triazole?
The canonical SMILES for 1,5-bis(2,4-dichlorophenyl)-3-hexyl-1,2,4-triazole is CCCCCCc1nc(-c2ccc(Cl)cc2Cl)n(-c2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 1,5-bis(2,4-dichlorophenyl)-3-hexyl-1,2,4-triazole?
The InChIKey is ZJEIDYSHVWGVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl4N3/c1-2-3-4-5-6-19-25-20(15-9-7-13(21)11-16(15)23)27(26-19)18-10-8-14(22)12-17(18)24/h7-12H,2-6H2,1H3.
What are the key properties of 1,5-bis(2,4-dichlorophenyl)-3-hexyl-1,2,4-triazole?
1,5-bis(2,4-dichlorophenyl)-3-hexyl-1,2,4-triazole has a molecular weight of 443.21 g/mol, XLogP of 7.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(2,4-dichlorophenyl)-3-hexyl-1,2,4-triazole is sourced from PubChem (CID 10173626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).