3-(4-methoxyphenyl)-6-(3-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]pyridine

C22H21N3O — CID 162662024

IUPAC3-(4-methoxyphenyl)-6-(3-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESCOc1ccc(-c2nnc3ccc(-c4cccc(C(C)C)c4)cn23)cc1
InChIInChI=1S/C22H21N3O/c1-15(2)17-5-4-6-18(13-17)19-9-12-21-23-24-22(25(21)14-19)16-7-10-20(26-3)11-8-16/h4-15H,1-3H3
InChIKeySMVZSXCYHCMXLP-UHFFFAOYSA-N
MW343.43 g/mol
LogP5.20
Rot. Bonds4

About 3-(4-methoxyphenyl)-6-(3-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]pyridine

3-(4-methoxyphenyl)-6-(3-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 162662024) has the molecular formula C22H21N3O and a molecular weight of 343.43 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-6-(3-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-6-(3-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID162662024
Molecular FormulaC22H21N3O
Molecular Weight343.43 g/mol
Exact Mass343.17
IUPAC Name3-(4-methoxyphenyl)-6-(3-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESCOc1ccc(-c2nnc3ccc(-c4cccc(C(C)C)c4)cn23)cc1
InChIInChI=1S/C22H21N3O/c1-15(2)17-5-4-6-18(13-17)19-9-12-21-23-24-22(25(21)14-19)16-7-10-20(26-3)11-8-16/h4-15H,1-3H3
InChIKeySMVZSXCYHCMXLP-UHFFFAOYSA-N
XLogP5.20
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.43
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-6-(3-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-(4-methoxyphenyl)-6-(3-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]pyridine (CID 162662024) is 3-(4-methoxyphenyl)-6-(3-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-(4-methoxyphenyl)-6-(3-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-(4-methoxyphenyl)-6-(3-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]pyridine is COc1ccc(-c2nnc3ccc(-c4cccc(C(C)C)c4)cn23)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-6-(3-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is SMVZSXCYHCMXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O/c1-15(2)17-5-4-6-18(13-17)19-9-12-21-23-24-22(25(21)14-19)16-7-10-20(26-3)11-8-16/h4-15H,1-3H3.
What are the key properties of 3-(4-methoxyphenyl)-6-(3-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]pyridine?
3-(4-methoxyphenyl)-6-(3-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 343.43 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-6-(3-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 162662024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).