N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H15BrN6O3S2 — CID 126142885

About N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 126142885) has the molecular formula C20H15BrN6O3S2 and a molecular weight of 531.42 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 126142885
• Molecular Formula: C20H15BrN6O3S2
• Molecular Weight: 531.42 g/mol
• Exact Mass: 529.98
• IUPAC Name: N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: Cn1c(SCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)nnc1-c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C20H15BrN6O3S2/c1-26-18(13-3-2-4-15(9-13)27(29)30)24-25-20(26)32-11-17(28)23-19-22-16(10-31-19)12-5-7-14(21)8-6-12/h2-10H,11H2,1H3,(H,22,23,28)
• InChIKey: XRFPBBZLVHDPMN-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 115.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.42
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 126142885) is N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(SCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)nnc1-c1cccc([N+](=O)[O-])c1.

What is the InChIKey of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is XRFPBBZLVHDPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN6O3S2/c1-26-18(13-3-2-4-15(9-13)27(29)30)24-25-20(26)32-11-17(28)23-19-22-16(10-31-19)12-5-7-14(21)8-6-12/h2-10H,11H2,1H3,(H,22,23,28).

What are the key properties of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 531.42 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 126142885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).