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

C20H21Cl2N3 — CID 10309282

IUPAC1,5-bis(4-chlorophenyl)-3-hexyl-1,2,4-triazole
SMILESCCCCCCc1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C20H21Cl2N3/c1-2-3-4-5-6-19-23-20(15-7-9-16(21)10-8-15)25(24-19)18-13-11-17(22)12-14-18/h7-14H,2-6H2,1H3
InChIKeyHGYFHYLLIIGZHS-UHFFFAOYSA-N
MW374.32 g/mol
LogP6.36
Rot. Bonds7

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

1,5-bis(4-chlorophenyl)-3-hexyl-1,2,4-triazole (PubChem CID 10309282) has the molecular formula C20H21Cl2N3 and a molecular weight of 374.32 g/mol. Its IUPAC name is 1,5-bis(4-chlorophenyl)-3-hexyl-1,2,4-triazole.

Molecular Properties

Compound Name1,5-bis(4-chlorophenyl)-3-hexyl-1,2,4-triazole
PubChem CID10309282
Molecular FormulaC20H21Cl2N3
Molecular Weight374.32 g/mol
Exact Mass373.11
IUPAC Name1,5-bis(4-chlorophenyl)-3-hexyl-1,2,4-triazole
SMILESCCCCCCc1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C20H21Cl2N3/c1-2-3-4-5-6-19-23-20(15-7-9-16(21)10-8-15)25(24-19)18-13-11-17(22)12-14-18/h7-14H,2-6H2,1H3
InChIKeyHGYFHYLLIIGZHS-UHFFFAOYSA-N
XLogP6.36
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.32
LogP ≤ 56.36
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 1,5-bis(4-chlorophenyl)-3-hexyl-1,2,4-triazole?
The IUPAC name of 1,5-bis(4-chlorophenyl)-3-hexyl-1,2,4-triazole (CID 10309282) is 1,5-bis(4-chlorophenyl)-3-hexyl-1,2,4-triazole.
What is the SMILES notation for 1,5-bis(4-chlorophenyl)-3-hexyl-1,2,4-triazole?
The canonical SMILES for 1,5-bis(4-chlorophenyl)-3-hexyl-1,2,4-triazole is CCCCCCc1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 1,5-bis(4-chlorophenyl)-3-hexyl-1,2,4-triazole?
The InChIKey is HGYFHYLLIIGZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3/c1-2-3-4-5-6-19-23-20(15-7-9-16(21)10-8-15)25(24-19)18-13-11-17(22)12-14-18/h7-14H,2-6H2,1H3.
What are the key properties of 1,5-bis(4-chlorophenyl)-3-hexyl-1,2,4-triazole?
1,5-bis(4-chlorophenyl)-3-hexyl-1,2,4-triazole has a molecular weight of 374.32 g/mol, XLogP of 6.36, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(4-chlorophenyl)-3-hexyl-1,2,4-triazole is sourced from PubChem (CID 10309282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).