2-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-ethyl-1,2,4-triazole-3-thione

C18H26N4O2S — CID 9319535

IUPAC2-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-ethyl-1,2,4-triazole-3-thione
SMILESCCOc1cc2c(cc1OCC)CN(Cn1ncn(CC)c1=S)CC2
InChIInChI=1S/C18H26N4O2S/c1-4-21-12-19-22(18(21)25)13-20-8-7-14-9-16(23-5-2)17(24-6-3)10-15(14)11-20/h9-10,12H,4-8,11,13H2,1-3H3
InChIKeyWXTVFJMPQQDGEY-UHFFFAOYSA-N
MW362.50 g/mol
LogP3.25
Rot. Bonds7

About 2-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-ethyl-1,2,4-triazole-3-thione

2-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-ethyl-1,2,4-triazole-3-thione (PubChem CID 9319535) has the molecular formula C18H26N4O2S and a molecular weight of 362.50 g/mol. Its IUPAC name is 2-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-ethyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-ethyl-1,2,4-triazole-3-thione
PubChem CID9319535
Molecular FormulaC18H26N4O2S
Molecular Weight362.50 g/mol
Exact Mass362.18
IUPAC Name2-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-ethyl-1,2,4-triazole-3-thione
SMILESCCOc1cc2c(cc1OCC)CN(Cn1ncn(CC)c1=S)CC2
InChIInChI=1S/C18H26N4O2S/c1-4-21-12-19-22(18(21)25)13-20-8-7-14-9-16(23-5-2)17(24-6-3)10-15(14)11-20/h9-10,12H,4-8,11,13H2,1-3H3
InChIKeyWXTVFJMPQQDGEY-UHFFFAOYSA-N
XLogP3.25
TPSA44.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-ethyl-1,2,4-triazole-3-thione with MolForge

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

Launch Full Analysis

Related Compounds

2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-thione
CID 34854171
2-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
CID 9319434
2-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-4-ethyl-1,2,4-triazole-3-thione
CID 9319534
3-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione
CID 9319426
1-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-phenyltetrazol-5-one
CID 9319549
2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-ethyl-1,2,4-triazole-3-thione
CID 17463202
2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 14660144
5-(4-chlorophenyl)-2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methyl-1,2,4-triazole-3-thione
CID 27077308
2-[[2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-N,N-dimethylacetamide
CID 8993438
3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 55351955
6,7-diethoxy-2-[(3-methylpyrrolidin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 120898579
2-[(4-chloropyrazol-1-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 47807195

Frequently Asked Questions

What is the IUPAC name of 2-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-ethyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-ethyl-1,2,4-triazole-3-thione (CID 9319535) is 2-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-ethyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-ethyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-ethyl-1,2,4-triazole-3-thione is CCOc1cc2c(cc1OCC)CN(Cn1ncn(CC)c1=S)CC2.
What is the InChIKey of 2-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-ethyl-1,2,4-triazole-3-thione?
The InChIKey is WXTVFJMPQQDGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2S/c1-4-21-12-19-22(18(21)25)13-20-8-7-14-9-16(23-5-2)17(24-6-3)10-15(14)11-20/h9-10,12H,4-8,11,13H2,1-3H3.
What are the key properties of 2-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-ethyl-1,2,4-triazole-3-thione?
2-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-ethyl-1,2,4-triazole-3-thione has a molecular weight of 362.50 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-ethyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 9319535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).