N-[3-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]propyl]acetamide

C19H17BrCl2N4O2S2 — CID 3456792

About N-[3-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]propyl]acetamide

N-[3-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]propyl]acetamide (PubChem CID 3456792) has the molecular formula C19H17BrCl2N4O2S2 and a molecular weight of 548.32 g/mol. Its IUPAC name is N-[3-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]propyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]propyl]acetamide
• PubChem CID: 3456792
• Molecular Formula: C19H17BrCl2N4O2S2
• Molecular Weight: 548.32 g/mol
• Exact Mass: 545.94
• IUPAC Name: N-[3-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]propyl]acetamide
• SMILES: CC(=O)NCCCc1nnc(SCC(=O)c2ccc(Br)s2)n1-c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C19H17BrCl2N4O2S2/c1-11(27)23-8-2-3-18-24-25-19(26(18)12-4-5-13(21)14(22)9-12)29-10-15(28)16-6-7-17(20)30-16/h4-7,9H,2-3,8,10H2,1H3,(H,23,27)
• InChIKey: KYVMWVOOWDUPAZ-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.32
LogP ≤ 5	5.44
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-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]propyl]acetamide?

The IUPAC name of N-[3-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]propyl]acetamide (CID 3456792) is N-[3-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]propyl]acetamide.

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

The canonical SMILES for N-[3-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]propyl]acetamide is CC(=O)NCCCc1nnc(SCC(=O)c2ccc(Br)s2)n1-c1ccc(Cl)c(Cl)c1.

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

The InChIKey is KYVMWVOOWDUPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrCl2N4O2S2/c1-11(27)23-8-2-3-18-24-25-19(26(18)12-4-5-13(21)14(22)9-12)29-10-15(28)16-6-7-17(20)30-16/h4-7,9H,2-3,8,10H2,1H3,(H,23,27).

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

N-[3-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]propyl]acetamide has a molecular weight of 548.32 g/mol, XLogP of 5.44, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]propyl]acetamide is sourced from PubChem (CID 3456792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).