3-[1-[8-(2-phenylphenoxy)octyl]triazol-4-yl]pyridine

C27H30N4O — CID 86305868

IUPAC3-[1-[8-(2-phenylphenoxy)octyl]triazol-4-yl]pyridine
SMILESc1ccc(-c2ccccc2OCCCCCCCCn2cc(-c3cccnc3)nn2)cc1
InChIInChI=1S/C27H30N4O/c1(3-10-19-31-22-26(29-30-31)24-15-12-18-28-21-24)2-4-11-20-32-27-17-9-8-16-25(27)23-13-6-5-7-14-23/h5-9,12-18,21-22H,1-4,10-11,19-20H2
InChIKeyYSCXBGYZGOSILF-UHFFFAOYSA-N
MW426.56 g/mol
LogP6.43
Rot. Bonds12

About 3-[1-[8-(2-phenylphenoxy)octyl]triazol-4-yl]pyridine

3-[1-[8-(2-phenylphenoxy)octyl]triazol-4-yl]pyridine (PubChem CID 86305868) has the molecular formula C27H30N4O and a molecular weight of 426.56 g/mol. Its IUPAC name is 3-[1-[8-(2-phenylphenoxy)octyl]triazol-4-yl]pyridine.

Molecular Properties

Compound Name3-[1-[8-(2-phenylphenoxy)octyl]triazol-4-yl]pyridine
PubChem CID86305868
Molecular FormulaC27H30N4O
Molecular Weight426.56 g/mol
Exact Mass426.24
IUPAC Name3-[1-[8-(2-phenylphenoxy)octyl]triazol-4-yl]pyridine
SMILESc1ccc(-c2ccccc2OCCCCCCCCn2cc(-c3cccnc3)nn2)cc1
InChIInChI=1S/C27H30N4O/c1(3-10-19-31-22-26(29-30-31)24-15-12-18-28-21-24)2-4-11-20-32-27-17-9-8-16-25(27)23-13-6-5-7-14-23/h5-9,12-18,21-22H,1-4,10-11,19-20H2
InChIKeyYSCXBGYZGOSILF-UHFFFAOYSA-N
XLogP6.43
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 56.43
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-[8-(2-phenylphenoxy)octyl]triazol-4-yl]pyridine?
The IUPAC name of 3-[1-[8-(2-phenylphenoxy)octyl]triazol-4-yl]pyridine (CID 86305868) is 3-[1-[8-(2-phenylphenoxy)octyl]triazol-4-yl]pyridine.
What is the SMILES notation for 3-[1-[8-(2-phenylphenoxy)octyl]triazol-4-yl]pyridine?
The canonical SMILES for 3-[1-[8-(2-phenylphenoxy)octyl]triazol-4-yl]pyridine is c1ccc(-c2ccccc2OCCCCCCCCn2cc(-c3cccnc3)nn2)cc1.
What is the InChIKey of 3-[1-[8-(2-phenylphenoxy)octyl]triazol-4-yl]pyridine?
The InChIKey is YSCXBGYZGOSILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O/c1(3-10-19-31-22-26(29-30-31)24-15-12-18-28-21-24)2-4-11-20-32-27-17-9-8-16-25(27)23-13-6-5-7-14-23/h5-9,12-18,21-22H,1-4,10-11,19-20H2.
What are the key properties of 3-[1-[8-(2-phenylphenoxy)octyl]triazol-4-yl]pyridine?
3-[1-[8-(2-phenylphenoxy)octyl]triazol-4-yl]pyridine has a molecular weight of 426.56 g/mol, XLogP of 6.43, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[8-(2-phenylphenoxy)octyl]triazol-4-yl]pyridine is sourced from PubChem (CID 86305868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).