2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-nitrophenyl)acetamide

C17H15ClN6O4S — CID 3988533

About 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-nitrophenyl)acetamide

2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-nitrophenyl)acetamide (PubChem CID 3988533) has the molecular formula C17H15ClN6O4S and a molecular weight of 434.87 g/mol. Its IUPAC name is 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-nitrophenyl)acetamide
• PubChem CID: 3988533
• Molecular Formula: C17H15ClN6O4S
• Molecular Weight: 434.87 g/mol
• Exact Mass: 434.06
• IUPAC Name: 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-nitrophenyl)acetamide
• SMILES: COc1ccc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3[N+](=O)[O-])n2N)cc1
• InChI: InChI=1S/C17H15ClN6O4S/c1-28-12-5-2-10(3-6-12)16-21-22-17(23(16)19)29-9-15(25)20-13-8-11(18)4-7-14(13)24(26)27/h2-8H,9,19H2,1H3,(H,20,25)
• InChIKey: QBDVMMUOJBUOIC-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 138.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.87
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
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 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-nitrophenyl)acetamide?

The IUPAC name of 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-nitrophenyl)acetamide (CID 3988533) is 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-nitrophenyl)acetamide is COc1ccc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3[N+](=O)[O-])n2N)cc1.

What is the InChIKey of 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-nitrophenyl)acetamide?

The InChIKey is QBDVMMUOJBUOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN6O4S/c1-28-12-5-2-10(3-6-12)16-21-22-17(23(16)19)29-9-15(25)20-13-8-11(18)4-7-14(13)24(26)27/h2-8H,9,19H2,1H3,(H,20,25).

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

2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-nitrophenyl)acetamide has a molecular weight of 434.87 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-nitrophenyl)acetamide is sourced from PubChem (CID 3988533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).