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

C28H24N4O — CID 86305328

IUPAC3-[1-[4-[3-(2-phenylphenoxy)propyl]phenyl]triazol-4-yl]pyridine
SMILESc1ccc(-c2ccccc2OCCCc2ccc(-n3cc(-c4cccnc4)nn3)cc2)cc1
InChIInChI=1S/C28H24N4O/c1-2-9-23(10-3-1)26-12-4-5-13-28(26)33-19-7-8-22-14-16-25(17-15-22)32-21-27(30-31-32)24-11-6-18-29-20-24/h1-6,9-18,20-21H,7-8,19H2
InChIKeyPADABCYYCWBPCS-UHFFFAOYSA-N
MW432.53 g/mol
LogP6.01
Rot. Bonds8

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

3-[1-[4-[3-(2-phenylphenoxy)propyl]phenyl]triazol-4-yl]pyridine (PubChem CID 86305328) has the molecular formula C28H24N4O and a molecular weight of 432.53 g/mol. Its IUPAC name is 3-[1-[4-[3-(2-phenylphenoxy)propyl]phenyl]triazol-4-yl]pyridine.

Molecular Properties

Compound Name3-[1-[4-[3-(2-phenylphenoxy)propyl]phenyl]triazol-4-yl]pyridine
PubChem CID86305328
Molecular FormulaC28H24N4O
Molecular Weight432.53 g/mol
Exact Mass432.20
IUPAC Name3-[1-[4-[3-(2-phenylphenoxy)propyl]phenyl]triazol-4-yl]pyridine
SMILESc1ccc(-c2ccccc2OCCCc2ccc(-n3cc(-c4cccnc4)nn3)cc2)cc1
InChIInChI=1S/C28H24N4O/c1-2-9-23(10-3-1)26-12-4-5-13-28(26)33-19-7-8-22-14-16-25(17-15-22)32-21-27(30-31-32)24-11-6-18-29-20-24/h1-6,9-18,20-21H,7-8,19H2
InChIKeyPADABCYYCWBPCS-UHFFFAOYSA-N
XLogP6.01
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 ≤ 56.01
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-[4-[3-(2-phenylphenoxy)propyl]phenyl]triazol-4-yl]pyridine?
The IUPAC name of 3-[1-[4-[3-(2-phenylphenoxy)propyl]phenyl]triazol-4-yl]pyridine (CID 86305328) is 3-[1-[4-[3-(2-phenylphenoxy)propyl]phenyl]triazol-4-yl]pyridine.
What is the SMILES notation for 3-[1-[4-[3-(2-phenylphenoxy)propyl]phenyl]triazol-4-yl]pyridine?
The canonical SMILES for 3-[1-[4-[3-(2-phenylphenoxy)propyl]phenyl]triazol-4-yl]pyridine is c1ccc(-c2ccccc2OCCCc2ccc(-n3cc(-c4cccnc4)nn3)cc2)cc1.
What is the InChIKey of 3-[1-[4-[3-(2-phenylphenoxy)propyl]phenyl]triazol-4-yl]pyridine?
The InChIKey is PADABCYYCWBPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O/c1-2-9-23(10-3-1)26-12-4-5-13-28(26)33-19-7-8-22-14-16-25(17-15-22)32-21-27(30-31-32)24-11-6-18-29-20-24/h1-6,9-18,20-21H,7-8,19H2.
What are the key properties of 3-[1-[4-[3-(2-phenylphenoxy)propyl]phenyl]triazol-4-yl]pyridine?
3-[1-[4-[3-(2-phenylphenoxy)propyl]phenyl]triazol-4-yl]pyridine has a molecular weight of 432.53 g/mol, XLogP of 6.01, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-[3-(2-phenylphenoxy)propyl]phenyl]triazol-4-yl]pyridine is sourced from PubChem (CID 86305328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).