2,6-dimethyl-4-[2-(4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol

C21H20N4O3S — CID 53233656

IUPAC2,6-dimethyl-4-[2-(4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol
SMILESCc1cc(-c2ccc3nc(Nc4ccc(S(C)(=O)=O)cc4)nn3c2)cc(C)c1O
InChIInChI=1S/C21H20N4O3S/c1-13-10-16(11-14(2)20(13)26)15-4-9-19-23-21(24-25(19)12-15)22-17-5-7-18(8-6-17)29(3,27)28/h4-12,26H,1-3H3,(H,22,24)
InChIKeyPTZIRMCFVZWYTE-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.87
Rot. Bonds4

About 2,6-dimethyl-4-[2-(4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol

2,6-dimethyl-4-[2-(4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol (PubChem CID 53233656) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 2,6-dimethyl-4-[2-(4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol.

Molecular Properties

Compound Name2,6-dimethyl-4-[2-(4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol
PubChem CID53233656
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name2,6-dimethyl-4-[2-(4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol
SMILESCc1cc(-c2ccc3nc(Nc4ccc(S(C)(=O)=O)cc4)nn3c2)cc(C)c1O
InChIInChI=1S/C21H20N4O3S/c1-13-10-16(11-14(2)20(13)26)15-4-9-19-23-21(24-25(19)12-15)22-17-5-7-18(8-6-17)29(3,27)28/h4-12,26H,1-3H3,(H,22,24)
InChIKeyPTZIRMCFVZWYTE-UHFFFAOYSA-N
XLogP3.87
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[2-(4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol?
The IUPAC name of 2,6-dimethyl-4-[2-(4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol (CID 53233656) is 2,6-dimethyl-4-[2-(4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol.
What is the SMILES notation for 2,6-dimethyl-4-[2-(4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol?
The canonical SMILES for 2,6-dimethyl-4-[2-(4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol is Cc1cc(-c2ccc3nc(Nc4ccc(S(C)(=O)=O)cc4)nn3c2)cc(C)c1O.
What is the InChIKey of 2,6-dimethyl-4-[2-(4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol?
The InChIKey is PTZIRMCFVZWYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-13-10-16(11-14(2)20(13)26)15-4-9-19-23-21(24-25(19)12-15)22-17-5-7-18(8-6-17)29(3,27)28/h4-12,26H,1-3H3,(H,22,24).
What are the key properties of 2,6-dimethyl-4-[2-(4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol?
2,6-dimethyl-4-[2-(4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol has a molecular weight of 408.48 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[2-(4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol is sourced from PubChem (CID 53233656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).