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

C17H24N4O3S — CID 34854171

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

2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-thione (PubChem CID 34854171) has the molecular formula C17H24N4O3S and a molecular weight of 364.47 g/mol. Its IUPAC name is 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-thione.

Molecular Properties

• Compound Name: 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-thione
• PubChem CID: 34854171
• Molecular Formula: C17H24N4O3S
• Molecular Weight: 364.47 g/mol
• Exact Mass: 364.16
• IUPAC Name: 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-thione
• SMILES: COCCn1cnn(CN2CCc3cc(OC)c(OC)cc3C2)c1=S
• InChI: InChI=1S/C17H24N4O3S/c1-22-7-6-20-11-18-21(17(20)25)12-19-5-4-13-8-15(23-2)16(24-3)9-14(13)10-19/h8-9,11H,4-7,10,12H2,1-3H3
• InChIKey: QUXFKLUVYRAUHC-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 53.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.47
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-thione?

The IUPAC name of 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-thione (CID 34854171) is 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-thione.

What is the SMILES notation for 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-thione?

The canonical SMILES for 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-thione is COCCn1cnn(CN2CCc3cc(OC)c(OC)cc3C2)c1=S.

What is the InChIKey of 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-thione?

The InChIKey is QUXFKLUVYRAUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3S/c1-22-7-6-20-11-18-21(17(20)25)12-19-5-4-13-8-15(23-2)16(24-3)9-14(13)10-19/h8-9,11H,4-7,10,12H2,1-3H3.

What are the key properties of 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-thione?

2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-thione has a molecular weight of 364.47 g/mol, XLogP of 2.09, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 34854171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).