4-[4-(5-ethylsulfonyl-2-methoxyanilino)triazol-1-yl]-2-pyridin-3-ylphenol

C22H21N5O4S — CID 122195479

IUPAC4-[4-(5-ethylsulfonyl-2-methoxyanilino)triazol-1-yl]-2-pyridin-3-ylphenol
SMILESCCS(=O)(=O)c1ccc(OC)c(Nc2cn(-c3ccc(O)c(-c4cccnc4)c3)nn2)c1
InChIInChI=1S/C22H21N5O4S/c1-3-32(29,30)17-7-9-21(31-2)19(12-17)24-22-14-27(26-25-22)16-6-8-20(28)18(11-16)15-5-4-10-23-13-15/h4-14,24,28H,3H2,1-2H3
InChIKeyJPHHELWIHXRDGY-UHFFFAOYSA-N
MW451.51 g/mol
LogP3.58
Rot. Bonds7

About 4-[4-(5-ethylsulfonyl-2-methoxyanilino)triazol-1-yl]-2-pyridin-3-ylphenol

4-[4-(5-ethylsulfonyl-2-methoxyanilino)triazol-1-yl]-2-pyridin-3-ylphenol (PubChem CID 122195479) has the molecular formula C22H21N5O4S and a molecular weight of 451.51 g/mol. Its IUPAC name is 4-[4-(5-ethylsulfonyl-2-methoxyanilino)triazol-1-yl]-2-pyridin-3-ylphenol.

Molecular Properties

Compound Name4-[4-(5-ethylsulfonyl-2-methoxyanilino)triazol-1-yl]-2-pyridin-3-ylphenol
PubChem CID122195479
Molecular FormulaC22H21N5O4S
Molecular Weight451.51 g/mol
Exact Mass451.13
IUPAC Name4-[4-(5-ethylsulfonyl-2-methoxyanilino)triazol-1-yl]-2-pyridin-3-ylphenol
SMILESCCS(=O)(=O)c1ccc(OC)c(Nc2cn(-c3ccc(O)c(-c4cccnc4)c3)nn2)c1
InChIInChI=1S/C22H21N5O4S/c1-3-32(29,30)17-7-9-21(31-2)19(12-17)24-22-14-27(26-25-22)16-6-8-20(28)18(11-16)15-5-4-10-23-13-15/h4-14,24,28H,3H2,1-2H3
InChIKeyJPHHELWIHXRDGY-UHFFFAOYSA-N
XLogP3.58
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-ethylsulfonyl-2-methoxyanilino)triazol-1-yl]-2-pyridin-3-ylphenol?
The IUPAC name of 4-[4-(5-ethylsulfonyl-2-methoxyanilino)triazol-1-yl]-2-pyridin-3-ylphenol (CID 122195479) is 4-[4-(5-ethylsulfonyl-2-methoxyanilino)triazol-1-yl]-2-pyridin-3-ylphenol.
What is the SMILES notation for 4-[4-(5-ethylsulfonyl-2-methoxyanilino)triazol-1-yl]-2-pyridin-3-ylphenol?
The canonical SMILES for 4-[4-(5-ethylsulfonyl-2-methoxyanilino)triazol-1-yl]-2-pyridin-3-ylphenol is CCS(=O)(=O)c1ccc(OC)c(Nc2cn(-c3ccc(O)c(-c4cccnc4)c3)nn2)c1.
What is the InChIKey of 4-[4-(5-ethylsulfonyl-2-methoxyanilino)triazol-1-yl]-2-pyridin-3-ylphenol?
The InChIKey is JPHHELWIHXRDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4S/c1-3-32(29,30)17-7-9-21(31-2)19(12-17)24-22-14-27(26-25-22)16-6-8-20(28)18(11-16)15-5-4-10-23-13-15/h4-14,24,28H,3H2,1-2H3.
What are the key properties of 4-[4-(5-ethylsulfonyl-2-methoxyanilino)triazol-1-yl]-2-pyridin-3-ylphenol?
4-[4-(5-ethylsulfonyl-2-methoxyanilino)triazol-1-yl]-2-pyridin-3-ylphenol has a molecular weight of 451.51 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-ethylsulfonyl-2-methoxyanilino)triazol-1-yl]-2-pyridin-3-ylphenol is sourced from PubChem (CID 122195479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).