N-[[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide

C24H28N6O5S — CID 126168967

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

N-[[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide (PubChem CID 126168967) has the molecular formula C24H28N6O5S and a molecular weight of 512.59 g/mol. Its IUPAC name is N-[[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide
• PubChem CID: 126168967
• Molecular Formula: C24H28N6O5S
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.18
• IUPAC Name: N-[[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide
• SMILES: Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(CNC(=O)COc2ccc(C(C)C)cc2)n1C
• InChI: InChI=1S/C24H28N6O5S/c1-15(2)17-6-9-19(10-7-17)35-13-22(31)25-12-21-27-28-24(29(21)4)36-14-23(32)26-20-11-18(30(33)34)8-5-16(20)3/h5-11,15H,12-14H2,1-4H3,(H,25,31)(H,26,32)
• InChIKey: GZJHJEHCSSTGKP-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 141.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	3.58
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 N-[[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide?

The IUPAC name of N-[[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide (CID 126168967) is N-[[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide.

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

The canonical SMILES for N-[[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(CNC(=O)COc2ccc(C(C)C)cc2)n1C.

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

The InChIKey is GZJHJEHCSSTGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O5S/c1-15(2)17-6-9-19(10-7-17)35-13-22(31)25-12-21-27-28-24(29(21)4)36-14-23(32)26-20-11-18(30(33)34)8-5-16(20)3/h5-11,15H,12-14H2,1-4H3,(H,25,31)(H,26,32).

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

N-[[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide has a molecular weight of 512.59 g/mol, XLogP of 3.58, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide is sourced from PubChem (CID 126168967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).