3-[1-[6-(2-phenylphenoxy)hexyl]triazol-4-yl]pyridine

C25H26N4O — CID 86305870

IUPAC3-[1-[6-(2-phenylphenoxy)hexyl]triazol-4-yl]pyridine
SMILESc1ccc(-c2ccccc2OCCCCCCn2cc(-c3cccnc3)nn2)cc1
InChIInChI=1S/C25H26N4O/c1(8-17-29-20-24(27-28-29)22-13-10-16-26-19-22)2-9-18-30-25-15-7-6-14-23(25)21-11-4-3-5-12-21/h3-7,10-16,19-20H,1-2,8-9,17-18H2
InChIKeyFJNODUYSFLYNDI-UHFFFAOYSA-N
MW398.51 g/mol
LogP5.65
Rot. Bonds10

About 3-[1-[6-(2-phenylphenoxy)hexyl]triazol-4-yl]pyridine

3-[1-[6-(2-phenylphenoxy)hexyl]triazol-4-yl]pyridine (PubChem CID 86305870) has the molecular formula C25H26N4O and a molecular weight of 398.51 g/mol. Its IUPAC name is 3-[1-[6-(2-phenylphenoxy)hexyl]triazol-4-yl]pyridine.

Molecular Properties

Compound Name3-[1-[6-(2-phenylphenoxy)hexyl]triazol-4-yl]pyridine
PubChem CID86305870
Molecular FormulaC25H26N4O
Molecular Weight398.51 g/mol
Exact Mass398.21
IUPAC Name3-[1-[6-(2-phenylphenoxy)hexyl]triazol-4-yl]pyridine
SMILESc1ccc(-c2ccccc2OCCCCCCn2cc(-c3cccnc3)nn2)cc1
InChIInChI=1S/C25H26N4O/c1(8-17-29-20-24(27-28-29)22-13-10-16-26-19-22)2-9-18-30-25-15-7-6-14-23(25)21-11-4-3-5-12-21/h3-7,10-16,19-20H,1-2,8-9,17-18H2
InChIKeyFJNODUYSFLYNDI-UHFFFAOYSA-N
XLogP5.65
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[6-(2-phenylphenoxy)hexyl]triazol-4-yl]pyridine?
The IUPAC name of 3-[1-[6-(2-phenylphenoxy)hexyl]triazol-4-yl]pyridine (CID 86305870) is 3-[1-[6-(2-phenylphenoxy)hexyl]triazol-4-yl]pyridine.
What is the SMILES notation for 3-[1-[6-(2-phenylphenoxy)hexyl]triazol-4-yl]pyridine?
The canonical SMILES for 3-[1-[6-(2-phenylphenoxy)hexyl]triazol-4-yl]pyridine is c1ccc(-c2ccccc2OCCCCCCn2cc(-c3cccnc3)nn2)cc1.
What is the InChIKey of 3-[1-[6-(2-phenylphenoxy)hexyl]triazol-4-yl]pyridine?
The InChIKey is FJNODUYSFLYNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O/c1(8-17-29-20-24(27-28-29)22-13-10-16-26-19-22)2-9-18-30-25-15-7-6-14-23(25)21-11-4-3-5-12-21/h3-7,10-16,19-20H,1-2,8-9,17-18H2.
What are the key properties of 3-[1-[6-(2-phenylphenoxy)hexyl]triazol-4-yl]pyridine?
3-[1-[6-(2-phenylphenoxy)hexyl]triazol-4-yl]pyridine has a molecular weight of 398.51 g/mol, XLogP of 5.65, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[6-(2-phenylphenoxy)hexyl]triazol-4-yl]pyridine is sourced from PubChem (CID 86305870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).