5-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione

C25H26N4O3S — CID 46628721

About 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione

5-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione (PubChem CID 46628721) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione.

Molecular Properties

• Compound Name: 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione
• PubChem CID: 46628721
• Molecular Formula: C25H26N4O3S
• Molecular Weight: 462.58 g/mol
• Exact Mass: 462.17
• IUPAC Name: 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione
• SMILES: COc1ccc2cc(CN(C)Cn3nc(C4COc5ccccc5O4)n(C)c3=S)ccc2c1
• InChI: InChI=1S/C25H26N4O3S/c1-27(14-17-8-9-19-13-20(30-3)11-10-18(19)12-17)16-29-25(33)28(2)24(26-29)23-15-31-21-6-4-5-7-22(21)32-23/h4-13,23H,14-16H2,1-3H3
• InChIKey: KAYKWQARNADVGY-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 53.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.58
LogP ≤ 5	4.71
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 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione?

The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione (CID 46628721) is 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione.

What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione?

The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione is COc1ccc2cc(CN(C)Cn3nc(C4COc5ccccc5O4)n(C)c3=S)ccc2c1.

What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione?

The InChIKey is KAYKWQARNADVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-27(14-17-8-9-19-13-20(30-3)11-10-18(19)12-17)16-29-25(33)28(2)24(26-29)23-15-31-21-6-4-5-7-22(21)32-23/h4-13,23H,14-16H2,1-3H3.

What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione?

5-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione has a molecular weight of 462.58 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 46628721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).