ethyl 2-[(6-cyano-7,8,9,10-tetrahydro-[1,2,4]triazolo[3,4-a]isoquinolin-5-yl)sulfanyl]acetate

C15H16N4O2S — CID 51041933

IUPACethyl 2-[(6-cyano-7,8,9,10-tetrahydro-[1,2,4]triazolo[3,4-a]isoquinolin-5-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1c(C#N)c2c(c3nncn13)CCCC2
InChIInChI=1S/C15H16N4O2S/c1-2-21-13(20)8-22-15-12(7-16)10-5-3-4-6-11(10)14-18-17-9-19(14)15/h9H,2-6,8H2,1H3
InChIKeyPANUCSFNYBJTGQ-UHFFFAOYSA-N
MW316.39 g/mol
LogP2.13
Rot. Bonds4

About ethyl 2-[(6-cyano-7,8,9,10-tetrahydro-[1,2,4]triazolo[3,4-a]isoquinolin-5-yl)sulfanyl]acetate

ethyl 2-[(6-cyano-7,8,9,10-tetrahydro-[1,2,4]triazolo[3,4-a]isoquinolin-5-yl)sulfanyl]acetate (PubChem CID 51041933) has the molecular formula C15H16N4O2S and a molecular weight of 316.39 g/mol. Its IUPAC name is ethyl 2-[(6-cyano-7,8,9,10-tetrahydro-[1,2,4]triazolo[3,4-a]isoquinolin-5-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(6-cyano-7,8,9,10-tetrahydro-[1,2,4]triazolo[3,4-a]isoquinolin-5-yl)sulfanyl]acetate
PubChem CID51041933
Molecular FormulaC15H16N4O2S
Molecular Weight316.39 g/mol
Exact Mass316.10
IUPAC Nameethyl 2-[(6-cyano-7,8,9,10-tetrahydro-[1,2,4]triazolo[3,4-a]isoquinolin-5-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1c(C#N)c2c(c3nncn13)CCCC2
InChIInChI=1S/C15H16N4O2S/c1-2-21-13(20)8-22-15-12(7-16)10-5-3-4-6-11(10)14-18-17-9-19(14)15/h9H,2-6,8H2,1H3
InChIKeyPANUCSFNYBJTGQ-UHFFFAOYSA-N
XLogP2.13
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(6-cyano-7,8,9,10-tetrahydro-[1,2,4]triazolo[3,4-a]isoquinolin-5-yl)sulfanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-cyano-7,8,9,10-tetrahydro-[1,2,4]triazolo[3,4-a]isoquinolin-5-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(6-cyano-7,8,9,10-tetrahydro-[1,2,4]triazolo[3,4-a]isoquinolin-5-yl)sulfanyl]acetate (CID 51041933) is ethyl 2-[(6-cyano-7,8,9,10-tetrahydro-[1,2,4]triazolo[3,4-a]isoquinolin-5-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(6-cyano-7,8,9,10-tetrahydro-[1,2,4]triazolo[3,4-a]isoquinolin-5-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(6-cyano-7,8,9,10-tetrahydro-[1,2,4]triazolo[3,4-a]isoquinolin-5-yl)sulfanyl]acetate is CCOC(=O)CSc1c(C#N)c2c(c3nncn13)CCCC2.
What is the InChIKey of ethyl 2-[(6-cyano-7,8,9,10-tetrahydro-[1,2,4]triazolo[3,4-a]isoquinolin-5-yl)sulfanyl]acetate?
The InChIKey is PANUCSFNYBJTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2S/c1-2-21-13(20)8-22-15-12(7-16)10-5-3-4-6-11(10)14-18-17-9-19(14)15/h9H,2-6,8H2,1H3.
What are the key properties of ethyl 2-[(6-cyano-7,8,9,10-tetrahydro-[1,2,4]triazolo[3,4-a]isoquinolin-5-yl)sulfanyl]acetate?
ethyl 2-[(6-cyano-7,8,9,10-tetrahydro-[1,2,4]triazolo[3,4-a]isoquinolin-5-yl)sulfanyl]acetate has a molecular weight of 316.39 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-cyano-7,8,9,10-tetrahydro-[1,2,4]triazolo[3,4-a]isoquinolin-5-yl)sulfanyl]acetate is sourced from PubChem (CID 51041933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).