1-[2-[[5-pyridin-2-ylsulfanyl-3-([1,2,4]triazolo[4,3-a]pyridin-7-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol

C21H17N7O3S2 — CID 59443727

IUPAC1-[2-[[5-pyridin-2-ylsulfanyl-3-([1,2,4]triazolo[4,3-a]pyridin-7-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
SMILESOCC(O)c1csc(Nc2ncc(Sc3ccccn3)cc2Oc2ccn3cnnc3c2)n1
InChIInChI=1S/C21H17N7O3S2/c29-10-16(30)15-11-32-21(25-15)26-20-17(31-13-4-6-28-12-24-27-18(28)7-13)8-14(9-23-20)33-19-3-1-2-5-22-19/h1-9,11-12,16,29-30H,10H2,(H,23,25,26)
InChIKeyCJPQGYHZWUCGFO-UHFFFAOYSA-N
MW479.55 g/mol
LogP3.69
Rot. Bonds8

About 1-[2-[[5-pyridin-2-ylsulfanyl-3-([1,2,4]triazolo[4,3-a]pyridin-7-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol

1-[2-[[5-pyridin-2-ylsulfanyl-3-([1,2,4]triazolo[4,3-a]pyridin-7-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol (PubChem CID 59443727) has the molecular formula C21H17N7O3S2 and a molecular weight of 479.55 g/mol. Its IUPAC name is 1-[2-[[5-pyridin-2-ylsulfanyl-3-([1,2,4]triazolo[4,3-a]pyridin-7-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[2-[[5-pyridin-2-ylsulfanyl-3-([1,2,4]triazolo[4,3-a]pyridin-7-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
PubChem CID59443727
Molecular FormulaC21H17N7O3S2
Molecular Weight479.55 g/mol
Exact Mass479.08
IUPAC Name1-[2-[[5-pyridin-2-ylsulfanyl-3-([1,2,4]triazolo[4,3-a]pyridin-7-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
SMILESOCC(O)c1csc(Nc2ncc(Sc3ccccn3)cc2Oc2ccn3cnnc3c2)n1
InChIInChI=1S/C21H17N7O3S2/c29-10-16(30)15-11-32-21(25-15)26-20-17(31-13-4-6-28-12-24-27-18(28)7-13)8-14(9-23-20)33-19-3-1-2-5-22-19/h1-9,11-12,16,29-30H,10H2,(H,23,25,26)
InChIKeyCJPQGYHZWUCGFO-UHFFFAOYSA-N
XLogP3.69
TPSA130.58 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.55
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 1-[2-[[5-pyridin-2-ylsulfanyl-3-([1,2,4]triazolo[4,3-a]pyridin-7-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-pyridin-2-ylsulfanyl-3-([1,2,4]triazolo[4,3-a]pyridin-7-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The IUPAC name of 1-[2-[[5-pyridin-2-ylsulfanyl-3-([1,2,4]triazolo[4,3-a]pyridin-7-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol (CID 59443727) is 1-[2-[[5-pyridin-2-ylsulfanyl-3-([1,2,4]triazolo[4,3-a]pyridin-7-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[2-[[5-pyridin-2-ylsulfanyl-3-([1,2,4]triazolo[4,3-a]pyridin-7-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The canonical SMILES for 1-[2-[[5-pyridin-2-ylsulfanyl-3-([1,2,4]triazolo[4,3-a]pyridin-7-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol is OCC(O)c1csc(Nc2ncc(Sc3ccccn3)cc2Oc2ccn3cnnc3c2)n1.
What is the InChIKey of 1-[2-[[5-pyridin-2-ylsulfanyl-3-([1,2,4]triazolo[4,3-a]pyridin-7-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The InChIKey is CJPQGYHZWUCGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7O3S2/c29-10-16(30)15-11-32-21(25-15)26-20-17(31-13-4-6-28-12-24-27-18(28)7-13)8-14(9-23-20)33-19-3-1-2-5-22-19/h1-9,11-12,16,29-30H,10H2,(H,23,25,26).
What are the key properties of 1-[2-[[5-pyridin-2-ylsulfanyl-3-([1,2,4]triazolo[4,3-a]pyridin-7-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
1-[2-[[5-pyridin-2-ylsulfanyl-3-([1,2,4]triazolo[4,3-a]pyridin-7-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol has a molecular weight of 479.55 g/mol, XLogP of 3.69, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-pyridin-2-ylsulfanyl-3-([1,2,4]triazolo[4,3-a]pyridin-7-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol is sourced from PubChem (CID 59443727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).