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

C18H23N3O2S — CID 652833

IUPACethyl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]butanoate
SMILESCCOC(=O)C(CC)Sc1nnc2n1C(C)(C)Cc1ccccc1-2
InChIInChI=1S/C18H23N3O2S/c1-5-14(16(22)23-6-2)24-17-20-19-15-13-10-8-7-9-12(13)11-18(3,4)21(15)17/h7-10,14H,5-6,11H2,1-4H3
InChIKeyBOMPBOPRUUTGNL-UHFFFAOYSA-N
MW345.47 g/mol
LogP3.67
Rot. Bonds5

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

ethyl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]butanoate (PubChem CID 652833) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is ethyl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]butanoate.

Molecular Properties

Compound Nameethyl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]butanoate
PubChem CID652833
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Nameethyl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]butanoate
SMILESCCOC(=O)C(CC)Sc1nnc2n1C(C)(C)Cc1ccccc1-2
InChIInChI=1S/C18H23N3O2S/c1-5-14(16(22)23-6-2)24-17-20-19-15-13-10-8-7-9-12(13)11-18(3,4)21(15)17/h7-10,14H,5-6,11H2,1-4H3
InChIKeyBOMPBOPRUUTGNL-UHFFFAOYSA-N
XLogP3.67
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.67
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]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]butanoate?
The IUPAC name of ethyl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]butanoate (CID 652833) is ethyl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]butanoate.
What is the SMILES notation for ethyl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]butanoate?
The canonical SMILES for ethyl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]butanoate is CCOC(=O)C(CC)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]butanoate?
The InChIKey is BOMPBOPRUUTGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-5-14(16(22)23-6-2)24-17-20-19-15-13-10-8-7-9-12(13)11-18(3,4)21(15)17/h7-10,14H,5-6,11H2,1-4H3.
What are the key properties of ethyl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]butanoate?
ethyl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]butanoate has a molecular weight of 345.47 g/mol, XLogP of 3.67, 5 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]butanoate is sourced from PubChem (CID 652833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).