4-hexyl-1-(4-methylphenyl)-5-phenyltriazole

C21H25N3 — CID 155930959

IUPAC4-hexyl-1-(4-methylphenyl)-5-phenyltriazole
SMILESCCCCCCc1nnn(-c2ccc(C)cc2)c1-c1ccccc1
InChIInChI=1S/C21H25N3/c1-3-4-5-9-12-20-21(18-10-7-6-8-11-18)24(23-22-20)19-15-13-17(2)14-16-19/h6-8,10-11,13-16H,3-5,9,12H2,1-2H3
InChIKeyPFPLTEMPWLYEHC-UHFFFAOYSA-N
MW319.45 g/mol
LogP5.37
Rot. Bonds7

About 4-hexyl-1-(4-methylphenyl)-5-phenyltriazole

4-hexyl-1-(4-methylphenyl)-5-phenyltriazole (PubChem CID 155930959) has the molecular formula C21H25N3 and a molecular weight of 319.45 g/mol. Its IUPAC name is 4-hexyl-1-(4-methylphenyl)-5-phenyltriazole.

Molecular Properties

Compound Name4-hexyl-1-(4-methylphenyl)-5-phenyltriazole
PubChem CID155930959
Molecular FormulaC21H25N3
Molecular Weight319.45 g/mol
Exact Mass319.20
IUPAC Name4-hexyl-1-(4-methylphenyl)-5-phenyltriazole
SMILESCCCCCCc1nnn(-c2ccc(C)cc2)c1-c1ccccc1
InChIInChI=1S/C21H25N3/c1-3-4-5-9-12-20-21(18-10-7-6-8-11-18)24(23-22-20)19-15-13-17(2)14-16-19/h6-8,10-11,13-16H,3-5,9,12H2,1-2H3
InChIKeyPFPLTEMPWLYEHC-UHFFFAOYSA-N
XLogP5.37
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.45
LogP ≤ 55.37
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-hexyl-1-(4-methylphenyl)-5-phenyltriazole?
The IUPAC name of 4-hexyl-1-(4-methylphenyl)-5-phenyltriazole (CID 155930959) is 4-hexyl-1-(4-methylphenyl)-5-phenyltriazole.
What is the SMILES notation for 4-hexyl-1-(4-methylphenyl)-5-phenyltriazole?
The canonical SMILES for 4-hexyl-1-(4-methylphenyl)-5-phenyltriazole is CCCCCCc1nnn(-c2ccc(C)cc2)c1-c1ccccc1.
What is the InChIKey of 4-hexyl-1-(4-methylphenyl)-5-phenyltriazole?
The InChIKey is PFPLTEMPWLYEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3/c1-3-4-5-9-12-20-21(18-10-7-6-8-11-18)24(23-22-20)19-15-13-17(2)14-16-19/h6-8,10-11,13-16H,3-5,9,12H2,1-2H3.
What are the key properties of 4-hexyl-1-(4-methylphenyl)-5-phenyltriazole?
4-hexyl-1-(4-methylphenyl)-5-phenyltriazole has a molecular weight of 319.45 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-1-(4-methylphenyl)-5-phenyltriazole is sourced from PubChem (CID 155930959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).