2-hydroxy-1-[4-[[8-(4-methylsulfinylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]ethanone

C21H18N4O3S — CID 70659865

IUPAC2-hydroxy-1-[4-[[8-(4-methylsulfinylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]ethanone
SMILESCS(=O)c1ccc(-c2cccn3nc(Nc4ccc(C(=O)CO)cc4)nc23)cc1
InChIInChI=1S/C21H18N4O3S/c1-29(28)17-10-6-14(7-11-17)18-3-2-12-25-20(18)23-21(24-25)22-16-8-4-15(5-9-16)19(27)13-26/h2-12,26H,13H2,1H3,(H,22,24)
InChIKeyDHCGQCQGBHZGTE-UHFFFAOYSA-N
MW406.47 g/mol
LogP3.05
Rot. Bonds6

About 2-hydroxy-1-[4-[[8-(4-methylsulfinylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]ethanone

2-hydroxy-1-[4-[[8-(4-methylsulfinylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]ethanone (PubChem CID 70659865) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is 2-hydroxy-1-[4-[[8-(4-methylsulfinylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name2-hydroxy-1-[4-[[8-(4-methylsulfinylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]ethanone
PubChem CID70659865
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC Name2-hydroxy-1-[4-[[8-(4-methylsulfinylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]ethanone
SMILESCS(=O)c1ccc(-c2cccn3nc(Nc4ccc(C(=O)CO)cc4)nc23)cc1
InChIInChI=1S/C21H18N4O3S/c1-29(28)17-10-6-14(7-11-17)18-3-2-12-25-20(18)23-21(24-25)22-16-8-4-15(5-9-16)19(27)13-26/h2-12,26H,13H2,1H3,(H,22,24)
InChIKeyDHCGQCQGBHZGTE-UHFFFAOYSA-N
XLogP3.05
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[4-[[8-(4-methylsulfinylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]ethanone?
The IUPAC name of 2-hydroxy-1-[4-[[8-(4-methylsulfinylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]ethanone (CID 70659865) is 2-hydroxy-1-[4-[[8-(4-methylsulfinylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]ethanone.
What is the SMILES notation for 2-hydroxy-1-[4-[[8-(4-methylsulfinylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]ethanone?
The canonical SMILES for 2-hydroxy-1-[4-[[8-(4-methylsulfinylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]ethanone is CS(=O)c1ccc(-c2cccn3nc(Nc4ccc(C(=O)CO)cc4)nc23)cc1.
What is the InChIKey of 2-hydroxy-1-[4-[[8-(4-methylsulfinylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]ethanone?
The InChIKey is DHCGQCQGBHZGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-29(28)17-10-6-14(7-11-17)18-3-2-12-25-20(18)23-21(24-25)22-16-8-4-15(5-9-16)19(27)13-26/h2-12,26H,13H2,1H3,(H,22,24).
What are the key properties of 2-hydroxy-1-[4-[[8-(4-methylsulfinylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]ethanone?
2-hydroxy-1-[4-[[8-(4-methylsulfinylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]ethanone has a molecular weight of 406.47 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[4-[[8-(4-methylsulfinylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]ethanone is sourced from PubChem (CID 70659865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).