3-[1-[[4-[2-(2-phenylphenoxy)ethyl]phenyl]methyl]triazol-4-yl]pyridine

C28H24N4O — CID 86305277

IUPAC3-[1-[[4-[2-(2-phenylphenoxy)ethyl]phenyl]methyl]triazol-4-yl]pyridine
SMILESc1ccc(-c2ccccc2OCCc2ccc(Cn3cc(-c4cccnc4)nn3)cc2)cc1
InChIInChI=1S/C28H24N4O/c1-2-7-24(8-3-1)26-10-4-5-11-28(26)33-18-16-22-12-14-23(15-13-22)20-32-21-27(30-31-32)25-9-6-17-29-19-25/h1-15,17,19,21H,16,18,20H2
InChIKeyPJISTDSJCDQGNW-UHFFFAOYSA-N
MW432.53 g/mol
LogP5.68
Rot. Bonds8

About 3-[1-[[4-[2-(2-phenylphenoxy)ethyl]phenyl]methyl]triazol-4-yl]pyridine

3-[1-[[4-[2-(2-phenylphenoxy)ethyl]phenyl]methyl]triazol-4-yl]pyridine (PubChem CID 86305277) has the molecular formula C28H24N4O and a molecular weight of 432.53 g/mol. Its IUPAC name is 3-[1-[[4-[2-(2-phenylphenoxy)ethyl]phenyl]methyl]triazol-4-yl]pyridine.

Molecular Properties

Compound Name3-[1-[[4-[2-(2-phenylphenoxy)ethyl]phenyl]methyl]triazol-4-yl]pyridine
PubChem CID86305277
Molecular FormulaC28H24N4O
Molecular Weight432.53 g/mol
Exact Mass432.20
IUPAC Name3-[1-[[4-[2-(2-phenylphenoxy)ethyl]phenyl]methyl]triazol-4-yl]pyridine
SMILESc1ccc(-c2ccccc2OCCc2ccc(Cn3cc(-c4cccnc4)nn3)cc2)cc1
InChIInChI=1S/C28H24N4O/c1-2-7-24(8-3-1)26-10-4-5-11-28(26)33-18-16-22-12-14-23(15-13-22)20-32-21-27(30-31-32)25-9-6-17-29-19-25/h1-15,17,19,21H,16,18,20H2
InChIKeyPJISTDSJCDQGNW-UHFFFAOYSA-N
XLogP5.68
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.53
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-[2-(2-phenylphenoxy)ethyl]phenyl]methyl]triazol-4-yl]pyridine?
The IUPAC name of 3-[1-[[4-[2-(2-phenylphenoxy)ethyl]phenyl]methyl]triazol-4-yl]pyridine (CID 86305277) is 3-[1-[[4-[2-(2-phenylphenoxy)ethyl]phenyl]methyl]triazol-4-yl]pyridine.
What is the SMILES notation for 3-[1-[[4-[2-(2-phenylphenoxy)ethyl]phenyl]methyl]triazol-4-yl]pyridine?
The canonical SMILES for 3-[1-[[4-[2-(2-phenylphenoxy)ethyl]phenyl]methyl]triazol-4-yl]pyridine is c1ccc(-c2ccccc2OCCc2ccc(Cn3cc(-c4cccnc4)nn3)cc2)cc1.
What is the InChIKey of 3-[1-[[4-[2-(2-phenylphenoxy)ethyl]phenyl]methyl]triazol-4-yl]pyridine?
The InChIKey is PJISTDSJCDQGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O/c1-2-7-24(8-3-1)26-10-4-5-11-28(26)33-18-16-22-12-14-23(15-13-22)20-32-21-27(30-31-32)25-9-6-17-29-19-25/h1-15,17,19,21H,16,18,20H2.
What are the key properties of 3-[1-[[4-[2-(2-phenylphenoxy)ethyl]phenyl]methyl]triazol-4-yl]pyridine?
3-[1-[[4-[2-(2-phenylphenoxy)ethyl]phenyl]methyl]triazol-4-yl]pyridine has a molecular weight of 432.53 g/mol, XLogP of 5.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-[2-(2-phenylphenoxy)ethyl]phenyl]methyl]triazol-4-yl]pyridine is sourced from PubChem (CID 86305277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).