N-(4-acetamidophenyl)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C26H23N5O4S — CID 2510967

About N-(4-acetamidophenyl)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-acetamidophenyl)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2510967) has the molecular formula C26H23N5O4S and a molecular weight of 501.57 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-acetamidophenyl)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 2510967
• Molecular Formula: C26H23N5O4S
• Molecular Weight: 501.57 g/mol
• Exact Mass: 501.15
• IUPAC Name: N-(4-acetamidophenyl)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C26H23N5O4S/c1-17(32)27-20-8-10-21(11-9-20)28-24(33)15-36-26-30-29-25(19-5-3-2-4-6-19)31(26)14-18-7-12-22-23(13-18)35-16-34-22/h2-13H,14-16H2,1H3,(H,27,32)(H,28,33)
• InChIKey: SDBOHTUSWHIFDN-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 107.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.57
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(4-acetamidophenyl)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2510967) is N-(4-acetamidophenyl)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(4-acetamidophenyl)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(4-acetamidophenyl)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)cc1.

What is the InChIKey of N-(4-acetamidophenyl)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is SDBOHTUSWHIFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O4S/c1-17(32)27-20-8-10-21(11-9-20)28-24(33)15-36-26-30-29-25(19-5-3-2-4-6-19)31(26)14-18-7-12-22-23(13-18)35-16-34-22/h2-13H,14-16H2,1H3,(H,27,32)(H,28,33).

What are the key properties of N-(4-acetamidophenyl)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(4-acetamidophenyl)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 501.57 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-acetamidophenyl)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2510967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).