ethyl 2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanyl]-2-phenylacetate

C15H15N5O2S — CID 130365218

IUPACethyl 2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanyl]-2-phenylacetate
SMILESCCOC(=O)C(Sc1cc(N)nc2n[nH]nc12)c1ccccc1
InChIInChI=1S/C15H15N5O2S/c1-2-22-15(21)13(9-6-4-3-5-7-9)23-10-8-11(16)17-14-12(10)18-20-19-14/h3-8,13H,2H2,1H3,(H3,16,17,18,19,20)
InChIKeyFHGJRMLZQBTXOA-UHFFFAOYSA-N
MW329.39 g/mol
LogP2.33
Rot. Bonds5

About ethyl 2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanyl]-2-phenylacetate

ethyl 2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanyl]-2-phenylacetate (PubChem CID 130365218) has the molecular formula C15H15N5O2S and a molecular weight of 329.39 g/mol. Its IUPAC name is ethyl 2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanyl]-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanyl]-2-phenylacetate
PubChem CID130365218
Molecular FormulaC15H15N5O2S
Molecular Weight329.39 g/mol
Exact Mass329.09
IUPAC Nameethyl 2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanyl]-2-phenylacetate
SMILESCCOC(=O)C(Sc1cc(N)nc2n[nH]nc12)c1ccccc1
InChIInChI=1S/C15H15N5O2S/c1-2-22-15(21)13(9-6-4-3-5-7-9)23-10-8-11(16)17-14-12(10)18-20-19-14/h3-8,13H,2H2,1H3,(H3,16,17,18,19,20)
InChIKeyFHGJRMLZQBTXOA-UHFFFAOYSA-N
XLogP2.33
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanyl]-2-phenylacetate?
The IUPAC name of ethyl 2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanyl]-2-phenylacetate (CID 130365218) is ethyl 2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanyl]-2-phenylacetate.
What is the SMILES notation for ethyl 2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanyl]-2-phenylacetate?
The canonical SMILES for ethyl 2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanyl]-2-phenylacetate is CCOC(=O)C(Sc1cc(N)nc2n[nH]nc12)c1ccccc1.
What is the InChIKey of ethyl 2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanyl]-2-phenylacetate?
The InChIKey is FHGJRMLZQBTXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O2S/c1-2-22-15(21)13(9-6-4-3-5-7-9)23-10-8-11(16)17-14-12(10)18-20-19-14/h3-8,13H,2H2,1H3,(H3,16,17,18,19,20).
What are the key properties of ethyl 2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanyl]-2-phenylacetate?
ethyl 2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanyl]-2-phenylacetate has a molecular weight of 329.39 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanyl]-2-phenylacetate is sourced from PubChem (CID 130365218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).