N-[3-[5-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]propyl]acetamide

C23H25BrN4O3S — CID 4518608

About N-[3-[5-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]propyl]acetamide

N-[3-[5-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]propyl]acetamide (PubChem CID 4518608) has the molecular formula C23H25BrN4O3S and a molecular weight of 517.45 g/mol. Its IUPAC name is N-[3-[5-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]propyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[5-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]propyl]acetamide
• PubChem CID: 4518608
• Molecular Formula: C23H25BrN4O3S
• Molecular Weight: 517.45 g/mol
• Exact Mass: 516.08
• IUPAC Name: N-[3-[5-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]propyl]acetamide
• SMILES: COc1ccc(C(=O)CSc2nnc(CCCNC(C)=O)n2-c2cccc(C)c2)cc1Br
• InChI: InChI=1S/C23H25BrN4O3S/c1-15-6-4-7-18(12-15)28-22(8-5-11-25-16(2)29)26-27-23(28)32-14-20(30)17-9-10-21(31-3)19(24)13-17/h4,6-7,9-10,12-13H,5,8,11,14H2,1-3H3,(H,25,29)
• InChIKey: WDRHYAZCPSEWDN-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.45
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]propyl]acetamide?

The IUPAC name of N-[3-[5-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]propyl]acetamide (CID 4518608) is N-[3-[5-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]propyl]acetamide.

What is the SMILES notation for N-[3-[5-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]propyl]acetamide?

The canonical SMILES for N-[3-[5-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]propyl]acetamide is COc1ccc(C(=O)CSc2nnc(CCCNC(C)=O)n2-c2cccc(C)c2)cc1Br.

What is the InChIKey of N-[3-[5-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]propyl]acetamide?

The InChIKey is WDRHYAZCPSEWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN4O3S/c1-15-6-4-7-18(12-15)28-22(8-5-11-25-16(2)29)26-27-23(28)32-14-20(30)17-9-10-21(31-3)19(24)13-17/h4,6-7,9-10,12-13H,5,8,11,14H2,1-3H3,(H,25,29).

What are the key properties of N-[3-[5-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]propyl]acetamide?

N-[3-[5-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]propyl]acetamide has a molecular weight of 517.45 g/mol, XLogP of 4.39, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]propyl]acetamide is sourced from PubChem (CID 4518608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).