N-(3-acetylphenyl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H29N5O2S — CID 16512238

About N-(3-acetylphenyl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-acetylphenyl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 16512238) has the molecular formula C24H29N5O2S and a molecular weight of 451.60 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3-acetylphenyl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 16512238
• Molecular Formula: C24H29N5O2S
• Molecular Weight: 451.60 g/mol
• Exact Mass: 451.20
• IUPAC Name: N-(3-acetylphenyl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CCC(c1nnc(SCC(=O)Nc2cccc(C(C)=O)c2)n1Cc1ccccc1)N(C)C
• InChI: InChI=1S/C24H29N5O2S/c1-5-21(28(3)4)23-26-27-24(29(23)15-18-10-7-6-8-11-18)32-16-22(31)25-20-13-9-12-19(14-20)17(2)30/h6-14,21H,5,15-16H2,1-4H3,(H,25,31)
• InChIKey: ZBMLWUSHLUQNJJ-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.60
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(3-acetylphenyl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 16512238) is N-(3-acetylphenyl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(3-acetylphenyl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(3-acetylphenyl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCC(c1nnc(SCC(=O)Nc2cccc(C(C)=O)c2)n1Cc1ccccc1)N(C)C.

What is the InChIKey of N-(3-acetylphenyl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is ZBMLWUSHLUQNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2S/c1-5-21(28(3)4)23-26-27-24(29(23)15-18-10-7-6-8-11-18)32-16-22(31)25-20-13-9-12-19(14-20)17(2)30/h6-14,21H,5,15-16H2,1-4H3,(H,25,31).

What are the key properties of N-(3-acetylphenyl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(3-acetylphenyl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 451.60 g/mol, XLogP of 4.27, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-acetylphenyl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 16512238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).