2-methoxy-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]acetamide

C27H27N5O4S — CID 5027128

About 2-methoxy-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]acetamide

2-methoxy-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]acetamide (PubChem CID 5027128) has the molecular formula C27H27N5O4S and a molecular weight of 517.61 g/mol. Its IUPAC name is 2-methoxy-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]acetamide.

Molecular Properties

• Compound Name: 2-methoxy-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]acetamide
• PubChem CID: 5027128
• Molecular Formula: C27H27N5O4S
• Molecular Weight: 517.61 g/mol
• Exact Mass: 517.18
• IUPAC Name: 2-methoxy-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]acetamide
• SMILES: COCC(=O)NC(Cc1ccccc1)c1nnc(SCc2cccc(C)c2)n1-c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C27H27N5O4S/c1-19-7-6-10-21(15-19)18-37-27-30-29-26(31(27)22-11-13-23(14-12-22)32(34)35)24(28-25(33)17-36-2)16-20-8-4-3-5-9-20/h3-15,24H,16-18H2,1-2H3,(H,28,33)
• InChIKey: MEFDWFURVPLPBY-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 112.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.61
LogP ≤ 5	4.82
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 2-methoxy-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]acetamide?

The IUPAC name of 2-methoxy-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]acetamide (CID 5027128) is 2-methoxy-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]acetamide.

What is the SMILES notation for 2-methoxy-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]acetamide?

The canonical SMILES for 2-methoxy-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]acetamide is COCC(=O)NC(Cc1ccccc1)c1nnc(SCc2cccc(C)c2)n1-c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 2-methoxy-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]acetamide?

The InChIKey is MEFDWFURVPLPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O4S/c1-19-7-6-10-21(15-19)18-37-27-30-29-26(31(27)22-11-13-23(14-12-22)32(34)35)24(28-25(33)17-36-2)16-20-8-4-3-5-9-20/h3-15,24H,16-18H2,1-2H3,(H,28,33).

What are the key properties of 2-methoxy-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]acetamide?

2-methoxy-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]acetamide has a molecular weight of 517.61 g/mol, XLogP of 4.82, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]acetamide is sourced from PubChem (CID 5027128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).