N-(4-bromo-3-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H17BrN4O2S2 — CID 2040686

About N-(4-bromo-3-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-bromo-3-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2040686) has the molecular formula C20H17BrN4O2S2 and a molecular weight of 489.42 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-bromo-3-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 2040686
• Molecular Formula: C20H17BrN4O2S2
• Molecular Weight: 489.42 g/mol
• Exact Mass: 488.00
• IUPAC Name: N-(4-bromo-3-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: Cc1cc(NC(=O)CSc2nnc(-c3cccs3)n2Cc2ccco2)ccc1Br
• InChI: InChI=1S/C20H17BrN4O2S2/c1-13-10-14(6-7-16(13)21)22-18(26)12-29-20-24-23-19(17-5-3-9-28-17)25(20)11-15-4-2-8-27-15/h2-10H,11-12H2,1H3,(H,22,26)
• InChIKey: YZXDXTKCIRGLBT-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 72.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.42
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(4-bromo-3-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2040686) is N-(4-bromo-3-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(4-bromo-3-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1cc(NC(=O)CSc2nnc(-c3cccs3)n2Cc2ccco2)ccc1Br.

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

The InChIKey is YZXDXTKCIRGLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4O2S2/c1-13-10-14(6-7-16(13)21)22-18(26)12-29-20-24-23-19(17-5-3-9-28-17)25(20)11-15-4-2-8-27-15/h2-10H,11-12H2,1H3,(H,22,26).

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

N-(4-bromo-3-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 489.42 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-3-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2040686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).