2-[[6-(4-hydroxy-3,5-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile

C21H17N5O — CID 53233654

IUPAC2-[[6-(4-hydroxy-3,5-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile
SMILESCc1cc(-c2ccc3nc(Nc4ccccc4C#N)nn3c2)cc(C)c1O
InChIInChI=1S/C21H17N5O/c1-13-9-17(10-14(2)20(13)27)16-7-8-19-24-21(25-26(19)12-16)23-18-6-4-3-5-15(18)11-22/h3-10,12,27H,1-2H3,(H,23,25)
InChIKeyRMKFZDUUJFWPFL-UHFFFAOYSA-N
MW355.40 g/mol
LogP4.33
Rot. Bonds3

About 2-[[6-(4-hydroxy-3,5-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile

2-[[6-(4-hydroxy-3,5-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile (PubChem CID 53233654) has the molecular formula C21H17N5O and a molecular weight of 355.40 g/mol. Its IUPAC name is 2-[[6-(4-hydroxy-3,5-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[6-(4-hydroxy-3,5-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile
PubChem CID53233654
Molecular FormulaC21H17N5O
Molecular Weight355.40 g/mol
Exact Mass355.14
IUPAC Name2-[[6-(4-hydroxy-3,5-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile
SMILESCc1cc(-c2ccc3nc(Nc4ccccc4C#N)nn3c2)cc(C)c1O
InChIInChI=1S/C21H17N5O/c1-13-9-17(10-14(2)20(13)27)16-7-8-19-24-21(25-26(19)12-16)23-18-6-4-3-5-15(18)11-22/h3-10,12,27H,1-2H3,(H,23,25)
InChIKeyRMKFZDUUJFWPFL-UHFFFAOYSA-N
XLogP4.33
TPSA86.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(4-hydroxy-3,5-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile?
The IUPAC name of 2-[[6-(4-hydroxy-3,5-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile (CID 53233654) is 2-[[6-(4-hydroxy-3,5-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[6-(4-hydroxy-3,5-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile?
The canonical SMILES for 2-[[6-(4-hydroxy-3,5-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile is Cc1cc(-c2ccc3nc(Nc4ccccc4C#N)nn3c2)cc(C)c1O.
What is the InChIKey of 2-[[6-(4-hydroxy-3,5-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile?
The InChIKey is RMKFZDUUJFWPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O/c1-13-9-17(10-14(2)20(13)27)16-7-8-19-24-21(25-26(19)12-16)23-18-6-4-3-5-15(18)11-22/h3-10,12,27H,1-2H3,(H,23,25).
What are the key properties of 2-[[6-(4-hydroxy-3,5-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile?
2-[[6-(4-hydroxy-3,5-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile has a molecular weight of 355.40 g/mol, XLogP of 4.33, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(4-hydroxy-3,5-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile is sourced from PubChem (CID 53233654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).