2-ethyl-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]hexanamide

C25H31N5O3S — CID 42746332

About 2-ethyl-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]hexanamide

2-ethyl-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]hexanamide (PubChem CID 42746332) has the molecular formula C25H31N5O3S and a molecular weight of 481.62 g/mol. Its IUPAC name is 2-ethyl-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]hexanamide.

Molecular Properties

• Compound Name: 2-ethyl-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]hexanamide
• PubChem CID: 42746332
• Molecular Formula: C25H31N5O3S
• Molecular Weight: 481.62 g/mol
• Exact Mass: 481.21
• IUPAC Name: 2-ethyl-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]hexanamide
• SMILES: CCCCC(CC)C(=O)NCc1nnc(SCc2cccc(C)c2)n1-c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C25H31N5O3S/c1-4-6-10-20(5-2)24(31)26-16-23-27-28-25(34-17-19-9-7-8-18(3)15-19)29(23)21-11-13-22(14-12-21)30(32)33/h7-9,11-15,20H,4-6,10,16-17H2,1-3H3,(H,26,31)
• InChIKey: IZYWIXITKQBGRV-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.62
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-ethyl-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]hexanamide?

The IUPAC name of 2-ethyl-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]hexanamide (CID 42746332) is 2-ethyl-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]hexanamide.

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

The canonical SMILES for 2-ethyl-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]hexanamide is CCCCC(CC)C(=O)NCc1nnc(SCc2cccc(C)c2)n1-c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 2-ethyl-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]hexanamide?

The InChIKey is IZYWIXITKQBGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3S/c1-4-6-10-20(5-2)24(31)26-16-23-27-28-25(34-17-19-9-7-8-18(3)15-19)29(23)21-11-13-22(14-12-21)30(32)33/h7-9,11-15,20H,4-6,10,16-17H2,1-3H3,(H,26,31).

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

2-ethyl-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]hexanamide has a molecular weight of 481.62 g/mol, XLogP of 5.61, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]hexanamide is sourced from PubChem (CID 42746332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).