methyl 2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate

C17H14N4O4S — CID 1129172

About methyl 2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate

methyl 2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 1129172) has the molecular formula C17H14N4O4S and a molecular weight of 370.39 g/mol. Its IUPAC name is methyl 2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
• PubChem CID: 1129172
• Molecular Formula: C17H14N4O4S
• Molecular Weight: 370.39 g/mol
• Exact Mass: 370.07
• IUPAC Name: methyl 2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
• SMILES: COC(=O)CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1
• InChI: InChI=1S/C17H14N4O4S/c1-25-15(22)11-26-17-19-18-16(20(17)13-5-3-2-4-6-13)12-7-9-14(10-8-12)21(23)24/h2-10H,11H2,1H3
• InChIKey: LETWHUZZYOXTGB-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 100.15 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.39
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	0
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 methyl 2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?

The IUPAC name of methyl 2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 1129172) is methyl 2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

What is the SMILES notation for methyl 2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?

The canonical SMILES for methyl 2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate is COC(=O)CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1.

What is the InChIKey of methyl 2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?

The InChIKey is LETWHUZZYOXTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4S/c1-25-15(22)11-26-17-19-18-16(20(17)13-5-3-2-4-6-13)12-7-9-14(10-8-12)21(23)24/h2-10H,11H2,1H3.

What are the key properties of methyl 2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?

methyl 2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 370.39 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 1129172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).