2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide

C25H28N6O3S — CID 6866044

About 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide

2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide (PubChem CID 6866044) has the molecular formula C25H28N6O3S and a molecular weight of 492.61 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide
• PubChem CID: 6866044
• Molecular Formula: C25H28N6O3S
• Molecular Weight: 492.61 g/mol
• Exact Mass: 492.19
• IUPAC Name: 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide
• SMILES: CCn1c(SCC(=O)N/N=C/C=C/c2ccccc2[N+](=O)[O-])nnc1-c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C25H28N6O3S/c1-5-30-23(19-12-14-20(15-13-19)25(2,3)4)28-29-24(30)35-17-22(32)27-26-16-8-10-18-9-6-7-11-21(18)31(33)34/h6-16H,5,17H2,1-4H3,(H,27,32)/b10-8+,26-16+
• InChIKey: AYSYCPRDRPZIIG-LOBCTCGSSA-N
• XLogP: 5.08
• TPSA: 115.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.61
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide?

The IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide (CID 6866044) is 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide.

What is the SMILES notation for 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide?

The canonical SMILES for 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide is CCn1c(SCC(=O)N/N=C/C=C/c2ccccc2[N+](=O)[O-])nnc1-c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide?

The InChIKey is AYSYCPRDRPZIIG-LOBCTCGSSA-N. The full InChI is InChI=1S/C25H28N6O3S/c1-5-30-23(19-12-14-20(15-13-19)25(2,3)4)28-29-24(30)35-17-22(32)27-26-16-8-10-18-9-6-7-11-21(18)31(33)34/h6-16H,5,17H2,1-4H3,(H,27,32)/b10-8+,26-16+.

What are the key properties of 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide?

2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide has a molecular weight of 492.61 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide is sourced from PubChem (CID 6866044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).