N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide

C20H20N4O3S — CID 51230514

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (PubChem CID 51230514) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
• PubChem CID: 51230514
• Molecular Formula: C20H20N4O3S
• Molecular Weight: 396.47 g/mol
• Exact Mass: 396.13
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
• SMILES: Cc1cccc(-c2n[nH]c(=S)n2CC(=O)NCC2COc3ccccc3O2)c1
• InChI: InChI=1S/C20H20N4O3S/c1-13-5-4-6-14(9-13)19-22-23-20(28)24(19)11-18(25)21-10-15-12-26-16-7-2-3-8-17(16)27-15/h2-9,15H,10-12H2,1H3,(H,21,25)(H,23,28)
• InChIKey: RZQSNVGQLAVIPZ-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 81.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.47
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?

The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (CID 51230514) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.

What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?

The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is Cc1cccc(-c2n[nH]c(=S)n2CC(=O)NCC2COc3ccccc3O2)c1.

What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?

The InChIKey is RZQSNVGQLAVIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-13-5-4-6-14(9-13)19-22-23-20(28)24(19)11-18(25)21-10-15-12-26-16-7-2-3-8-17(16)27-15/h2-9,15H,10-12H2,1H3,(H,21,25)(H,23,28).

What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide has a molecular weight of 396.47 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 51230514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).