4-(4-chlorophenyl)-2-heptyl-5-phenyltriazole

C21H24ClN3 — CID 24954865

IUPAC4-(4-chlorophenyl)-2-heptyl-5-phenyltriazole
SMILESCCCCCCCn1nc(-c2ccccc2)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C21H24ClN3/c1-2-3-4-5-9-16-25-23-20(17-10-7-6-8-11-17)21(24-25)18-12-14-19(22)15-13-18/h6-8,10-15H,2-5,9,16H2,1H3
InChIKeyGUTQOFOHPQZSFT-UHFFFAOYSA-N
MW353.90 g/mol
LogP6.24
Rot. Bonds8

About 4-(4-chlorophenyl)-2-heptyl-5-phenyltriazole

4-(4-chlorophenyl)-2-heptyl-5-phenyltriazole (PubChem CID 24954865) has the molecular formula C21H24ClN3 and a molecular weight of 353.90 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-heptyl-5-phenyltriazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-heptyl-5-phenyltriazole
PubChem CID24954865
Molecular FormulaC21H24ClN3
Molecular Weight353.90 g/mol
Exact Mass353.17
IUPAC Name4-(4-chlorophenyl)-2-heptyl-5-phenyltriazole
SMILESCCCCCCCn1nc(-c2ccccc2)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C21H24ClN3/c1-2-3-4-5-9-16-25-23-20(17-10-7-6-8-11-17)21(24-25)18-12-14-19(22)15-13-18/h6-8,10-15H,2-5,9,16H2,1H3
InChIKeyGUTQOFOHPQZSFT-UHFFFAOYSA-N
XLogP6.24
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.90
LogP ≤ 56.24
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 4-(4-chlorophenyl)-2-heptyl-5-phenyltriazole?
The IUPAC name of 4-(4-chlorophenyl)-2-heptyl-5-phenyltriazole (CID 24954865) is 4-(4-chlorophenyl)-2-heptyl-5-phenyltriazole.
What is the SMILES notation for 4-(4-chlorophenyl)-2-heptyl-5-phenyltriazole?
The canonical SMILES for 4-(4-chlorophenyl)-2-heptyl-5-phenyltriazole is CCCCCCCn1nc(-c2ccccc2)c(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 4-(4-chlorophenyl)-2-heptyl-5-phenyltriazole?
The InChIKey is GUTQOFOHPQZSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3/c1-2-3-4-5-9-16-25-23-20(17-10-7-6-8-11-17)21(24-25)18-12-14-19(22)15-13-18/h6-8,10-15H,2-5,9,16H2,1H3.
What are the key properties of 4-(4-chlorophenyl)-2-heptyl-5-phenyltriazole?
4-(4-chlorophenyl)-2-heptyl-5-phenyltriazole has a molecular weight of 353.90 g/mol, XLogP of 6.24, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-heptyl-5-phenyltriazole is sourced from PubChem (CID 24954865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).