N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-thiophen-2-ylacetamide

C24H23N5O3S2 — CID 42748662

About N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-thiophen-2-ylacetamide

N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-thiophen-2-ylacetamide (PubChem CID 42748662) has the molecular formula C24H23N5O3S2 and a molecular weight of 493.61 g/mol. Its IUPAC name is N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-thiophen-2-ylacetamide.

Molecular Properties

• Compound Name: N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-thiophen-2-ylacetamide
• PubChem CID: 42748662
• Molecular Formula: C24H23N5O3S2
• Molecular Weight: 493.61 g/mol
• Exact Mass: 493.12
• IUPAC Name: N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-thiophen-2-ylacetamide
• SMILES: Cc1cccc(CSc2nnc(C(C)NC(=O)Cc3cccs3)n2-c2ccc([N+](=O)[O-])cc2)c1
• InChI: InChI=1S/C24H23N5O3S2/c1-16-5-3-6-18(13-16)15-34-24-27-26-23(17(2)25-22(30)14-21-7-4-12-33-21)28(24)19-8-10-20(11-9-19)29(31)32/h3-13,17H,14-15H2,1-2H3,(H,25,30)
• InChIKey: UAIAVQXCSWGBBS-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.61
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-thiophen-2-ylacetamide?

The IUPAC name of N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-thiophen-2-ylacetamide (CID 42748662) is N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-thiophen-2-ylacetamide.

What is the SMILES notation for N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-thiophen-2-ylacetamide?

The canonical SMILES for N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-thiophen-2-ylacetamide is Cc1cccc(CSc2nnc(C(C)NC(=O)Cc3cccs3)n2-c2ccc([N+](=O)[O-])cc2)c1.

What is the InChIKey of N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-thiophen-2-ylacetamide?

The InChIKey is UAIAVQXCSWGBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3S2/c1-16-5-3-6-18(13-16)15-34-24-27-26-23(17(2)25-22(30)14-21-7-4-12-33-21)28(24)19-8-10-20(11-9-19)29(31)32/h3-13,17H,14-15H2,1-2H3,(H,25,30).

What are the key properties of N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-thiophen-2-ylacetamide?

N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-thiophen-2-ylacetamide has a molecular weight of 493.61 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 42748662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).