methyl 2-[[2-[[4-benzyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C25H21N5O5S — CID 2192190

About methyl 2-[[2-[[4-benzyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

methyl 2-[[2-[[4-benzyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 2192190) has the molecular formula C25H21N5O5S and a molecular weight of 503.54 g/mol. Its IUPAC name is methyl 2-[[2-[[4-benzyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[4-benzyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• PubChem CID: 2192190
• Molecular Formula: C25H21N5O5S
• Molecular Weight: 503.54 g/mol
• Exact Mass: 503.13
• IUPAC Name: methyl 2-[[2-[[4-benzyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• SMILES: COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1Cc1ccccc1
• InChI: InChI=1S/C25H21N5O5S/c1-35-24(32)20-9-5-6-10-21(20)26-22(31)16-36-25-28-27-23(18-11-13-19(14-12-18)30(33)34)29(25)15-17-7-3-2-4-8-17/h2-14H,15-16H2,1H3,(H,26,31)
• InChIKey: HHRZMYWZYGGOGH-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 129.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.54
LogP ≤ 5	4.42
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 methyl 2-[[2-[[4-benzyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

The IUPAC name of methyl 2-[[2-[[4-benzyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 2192190) is methyl 2-[[2-[[4-benzyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

What is the SMILES notation for methyl 2-[[2-[[4-benzyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

The canonical SMILES for methyl 2-[[2-[[4-benzyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1Cc1ccccc1.

What is the InChIKey of methyl 2-[[2-[[4-benzyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

The InChIKey is HHRZMYWZYGGOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O5S/c1-35-24(32)20-9-5-6-10-21(20)26-22(31)16-36-25-28-27-23(18-11-13-19(14-12-18)30(33)34)29(25)15-17-7-3-2-4-8-17/h2-14H,15-16H2,1H3,(H,26,31).

What are the key properties of methyl 2-[[2-[[4-benzyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

methyl 2-[[2-[[4-benzyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 503.54 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[4-benzyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 2192190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).