N-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-(4-chlorophenoxy)acetamide

C24H20ClN5O4S — CID 3985681

About N-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-(4-chlorophenoxy)acetamide

N-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-(4-chlorophenoxy)acetamide (PubChem CID 3985681) has the molecular formula C24H20ClN5O4S and a molecular weight of 509.98 g/mol. Its IUPAC name is N-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-(4-chlorophenoxy)acetamide.

Molecular Properties

• Compound Name: N-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-(4-chlorophenoxy)acetamide
• PubChem CID: 3985681
• Molecular Formula: C24H20ClN5O4S
• Molecular Weight: 509.98 g/mol
• Exact Mass: 509.09
• IUPAC Name: N-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-(4-chlorophenoxy)acetamide
• SMILES: O=C(COc1ccc(Cl)cc1)NCc1nnc(SCc2ccccc2)n1-c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C24H20ClN5O4S/c25-18-6-12-21(13-7-18)34-15-23(31)26-14-22-27-28-24(35-16-17-4-2-1-3-5-17)29(22)19-8-10-20(11-9-19)30(32)33/h1-13H,14-16H2,(H,26,31)
• InChIKey: DTHUFQFONMVGSV-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 112.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.98
LogP ≤ 5	4.82
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-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-(4-chlorophenoxy)acetamide?

The IUPAC name of N-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-(4-chlorophenoxy)acetamide (CID 3985681) is N-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-(4-chlorophenoxy)acetamide.

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

The canonical SMILES for N-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-(4-chlorophenoxy)acetamide is O=C(COc1ccc(Cl)cc1)NCc1nnc(SCc2ccccc2)n1-c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is DTHUFQFONMVGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN5O4S/c25-18-6-12-21(13-7-18)34-15-23(31)26-14-22-27-28-24(35-16-17-4-2-1-3-5-17)29(22)19-8-10-20(11-9-19)30(32)33/h1-13H,14-16H2,(H,26,31).

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

N-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-(4-chlorophenoxy)acetamide has a molecular weight of 509.98 g/mol, XLogP of 4.82, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-(4-chlorophenoxy)acetamide is sourced from PubChem (CID 3985681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).