2-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione

C20H25N4O2S+ — CID 9319401

IUPAC2-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
SMILESCCOc1cc2c(cc1OCC)C[NH+](Cn1nc3ccccn3c1=S)CC2
InChIInChI=1S/C20H24N4O2S/c1-3-25-17-11-15-8-10-22(13-16(15)12-18(17)26-4-2)14-24-20(27)23-9-6-5-7-19(23)21-24/h5-7,9,11-12H,3-4,8,10,13-14H2,1-2H3/p+1
InChIKeyTUXUBMFDOZRMRL-UHFFFAOYSA-O
MW385.51 g/mol
LogP2.26
Rot. Bonds6

About 2-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione

2-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione (PubChem CID 9319401) has the molecular formula C20H25N4O2S+ and a molecular weight of 385.51 g/mol. Its IUPAC name is 2-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione.

Molecular Properties

Compound Name2-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
PubChem CID9319401
Molecular FormulaC20H25N4O2S+
Molecular Weight385.51 g/mol
Exact Mass385.17
IUPAC Name2-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
SMILESCCOc1cc2c(cc1OCC)C[NH+](Cn1nc3ccccn3c1=S)CC2
InChIInChI=1S/C20H24N4O2S/c1-3-25-17-11-15-8-10-22(13-16(15)12-18(17)26-4-2)14-24-20(27)23-9-6-5-7-19(23)21-24/h5-7,9,11-12H,3-4,8,10,13-14H2,1-2H3/p+1
InChIKeyTUXUBMFDOZRMRL-UHFFFAOYSA-O
XLogP2.26
TPSA45.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-1,2,3-benzotriazin-4-one
CID 9319452
2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-4-ethyl-5-(2-methylphenyl)-1,2,4-triazole-3-thione
CID 9236596
2-[(4-methyl-1,4-diazepane-1,4-diium-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
CID 2372774
1-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]indole-2,3-dione
CID 9319325
2-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
CID 9280406
3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 7480196
2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1R)-1-phenylethyl]acetamide
CID 8992988
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-[(2-ethylmorpholin-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
CID 42884793
14-(6-ethoxy-2,3-dihydro-1H-inden-5-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 50969776
2-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-ethyl-1,2,4-triazole-3-thione
CID 9319535

Frequently Asked Questions

What is the IUPAC name of 2-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
The IUPAC name of 2-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione (CID 9319401) is 2-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione.
What is the SMILES notation for 2-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
The canonical SMILES for 2-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione is CCOc1cc2c(cc1OCC)C[NH+](Cn1nc3ccccn3c1=S)CC2.
What is the InChIKey of 2-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
The InChIKey is TUXUBMFDOZRMRL-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24N4O2S/c1-3-25-17-11-15-8-10-22(13-16(15)12-18(17)26-4-2)14-24-20(27)23-9-6-5-7-19(23)21-24/h5-7,9,11-12H,3-4,8,10,13-14H2,1-2H3/p+1.
What are the key properties of 2-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
2-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione has a molecular weight of 385.51 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione is sourced from PubChem (CID 9319401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).