N-(2-chloro-5-nitrophenyl)-2-[[4-methyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H24ClN5O4S — CID 17306719

About N-(2-chloro-5-nitrophenyl)-2-[[4-methyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-chloro-5-nitrophenyl)-2-[[4-methyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 17306719) has the molecular formula C22H24ClN5O4S and a molecular weight of 489.99 g/mol. Its IUPAC name is N-(2-chloro-5-nitrophenyl)-2-[[4-methyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2-chloro-5-nitrophenyl)-2-[[4-methyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 17306719
• Molecular Formula: C22H24ClN5O4S
• Molecular Weight: 489.99 g/mol
• Exact Mass: 489.12
• IUPAC Name: N-(2-chloro-5-nitrophenyl)-2-[[4-methyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CC(C)c1ccc(OC(C)c2nnc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3Cl)n2C)cc1
• InChI: InChI=1S/C22H24ClN5O4S/c1-13(2)15-5-8-17(9-6-15)32-14(3)21-25-26-22(27(21)4)33-12-20(29)24-19-11-16(28(30)31)7-10-18(19)23/h5-11,13-14H,12H2,1-4H3,(H,24,29)
• InChIKey: MSGSVUPLAPXBLG-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 112.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.99
LogP ≤ 5	5.37
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-(2-chloro-5-nitrophenyl)-2-[[4-methyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(2-chloro-5-nitrophenyl)-2-[[4-methyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 17306719) is N-(2-chloro-5-nitrophenyl)-2-[[4-methyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(2-chloro-5-nitrophenyl)-2-[[4-methyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(C)c1ccc(OC(C)c2nnc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3Cl)n2C)cc1.

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

The InChIKey is MSGSVUPLAPXBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O4S/c1-13(2)15-5-8-17(9-6-15)32-14(3)21-25-26-22(27(21)4)33-12-20(29)24-19-11-16(28(30)31)7-10-18(19)23/h5-11,13-14H,12H2,1-4H3,(H,24,29).

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

N-(2-chloro-5-nitrophenyl)-2-[[4-methyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 489.99 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-5-nitrophenyl)-2-[[4-methyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 17306719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).