3-[1-(4-octylphenyl)triazol-4-yl]pyridine

C21H26N4 — CID 72736018

IUPAC3-[1-(4-octylphenyl)triazol-4-yl]pyridine
SMILESCCCCCCCCc1ccc(-n2cc(-c3cccnc3)nn2)cc1
InChIInChI=1S/C21H26N4/c1-2-3-4-5-6-7-9-18-11-13-20(14-12-18)25-17-21(23-24-25)19-10-8-15-22-16-19/h8,10-17H,2-7,9H2,1H3
InChIKeyCXNSNEITKKUEDF-UHFFFAOYSA-N
MW334.47 g/mol
LogP5.23
Rot. Bonds9

About 3-[1-(4-octylphenyl)triazol-4-yl]pyridine

3-[1-(4-octylphenyl)triazol-4-yl]pyridine (PubChem CID 72736018) has the molecular formula C21H26N4 and a molecular weight of 334.47 g/mol. Its IUPAC name is 3-[1-(4-octylphenyl)triazol-4-yl]pyridine.

Molecular Properties

Compound Name3-[1-(4-octylphenyl)triazol-4-yl]pyridine
PubChem CID72736018
Molecular FormulaC21H26N4
Molecular Weight334.47 g/mol
Exact Mass334.22
IUPAC Name3-[1-(4-octylphenyl)triazol-4-yl]pyridine
SMILESCCCCCCCCc1ccc(-n2cc(-c3cccnc3)nn2)cc1
InChIInChI=1S/C21H26N4/c1-2-3-4-5-6-7-9-18-11-13-20(14-12-18)25-17-21(23-24-25)19-10-8-15-22-16-19/h8,10-17H,2-7,9H2,1H3
InChIKeyCXNSNEITKKUEDF-UHFFFAOYSA-N
XLogP5.23
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.47
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-[1-(4-octylphenyl)triazol-4-yl]pyridine?
The IUPAC name of 3-[1-(4-octylphenyl)triazol-4-yl]pyridine (CID 72736018) is 3-[1-(4-octylphenyl)triazol-4-yl]pyridine.
What is the SMILES notation for 3-[1-(4-octylphenyl)triazol-4-yl]pyridine?
The canonical SMILES for 3-[1-(4-octylphenyl)triazol-4-yl]pyridine is CCCCCCCCc1ccc(-n2cc(-c3cccnc3)nn2)cc1.
What is the InChIKey of 3-[1-(4-octylphenyl)triazol-4-yl]pyridine?
The InChIKey is CXNSNEITKKUEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4/c1-2-3-4-5-6-7-9-18-11-13-20(14-12-18)25-17-21(23-24-25)19-10-8-15-22-16-19/h8,10-17H,2-7,9H2,1H3.
What are the key properties of 3-[1-(4-octylphenyl)triazol-4-yl]pyridine?
3-[1-(4-octylphenyl)triazol-4-yl]pyridine has a molecular weight of 334.47 g/mol, XLogP of 5.23, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-octylphenyl)triazol-4-yl]pyridine is sourced from PubChem (CID 72736018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).