ethyl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]propanoate

C17H21N3O2S — CID 644840

IUPACethyl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1nnc2n1C(C)(C)Cc1ccccc1-2
InChIInChI=1S/C17H21N3O2S/c1-5-22-15(21)11(2)23-16-19-18-14-13-9-7-6-8-12(13)10-17(3,4)20(14)16/h6-9,11H,5,10H2,1-4H3
InChIKeyBISUQAKFSDKUJR-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.28
Rot. Bonds4

About ethyl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]propanoate

ethyl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]propanoate (PubChem CID 644840) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is ethyl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]propanoate
PubChem CID644840
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Nameethyl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1nnc2n1C(C)(C)Cc1ccccc1-2
InChIInChI=1S/C17H21N3O2S/c1-5-22-15(21)11(2)23-16-19-18-14-13-9-7-6-8-12(13)10-17(3,4)20(14)16/h6-9,11H,5,10H2,1-4H3
InChIKeyBISUQAKFSDKUJR-UHFFFAOYSA-N
XLogP3.28
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]propanoate?
The IUPAC name of ethyl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]propanoate (CID 644840) is ethyl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]propanoate.
What is the SMILES notation for ethyl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]propanoate?
The canonical SMILES for ethyl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]propanoate is CCOC(=O)C(C)Sc1nnc2n1C(C)(C)Cc1ccccc1-2.
What is the InChIKey of ethyl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]propanoate?
The InChIKey is BISUQAKFSDKUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-5-22-15(21)11(2)23-16-19-18-14-13-9-7-6-8-12(13)10-17(3,4)20(14)16/h6-9,11H,5,10H2,1-4H3.
What are the key properties of ethyl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]propanoate?
ethyl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]propanoate has a molecular weight of 331.44 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]propanoate is sourced from PubChem (CID 644840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).