2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(2-chlorophenyl)ethylideneamino]acetamide

C24H28ClN5OS — CID 6109540

About 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(2-chlorophenyl)ethylideneamino]acetamide

2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(2-chlorophenyl)ethylideneamino]acetamide (PubChem CID 6109540) has the molecular formula C24H28ClN5OS and a molecular weight of 470.04 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(2-chlorophenyl)ethylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(2-chlorophenyl)ethylideneamino]acetamide
• PubChem CID: 6109540
• Molecular Formula: C24H28ClN5OS
• Molecular Weight: 470.04 g/mol
• Exact Mass: 469.17
• IUPAC Name: 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(2-chlorophenyl)ethylideneamino]acetamide
• SMILES: CCn1c(SCC(=O)N/N=C(/C)c2ccccc2Cl)nnc1-c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C24H28ClN5OS/c1-6-30-22(17-11-13-18(14-12-17)24(3,4)5)28-29-23(30)32-15-21(31)27-26-16(2)19-9-7-8-10-20(19)25/h7-14H,6,15H2,1-5H3,(H,27,31)/b26-16-
• InChIKey: HURDZBNOANNUJJ-QQXSKIMKSA-N
• XLogP: 5.55
• TPSA: 72.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.04
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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-[(Z)-1-(2-chlorophenyl)ethylideneamino]acetamide?

The IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(2-chlorophenyl)ethylideneamino]acetamide (CID 6109540) is 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(2-chlorophenyl)ethylideneamino]acetamide.

What is the SMILES notation for 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(2-chlorophenyl)ethylideneamino]acetamide?

The canonical SMILES for 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(2-chlorophenyl)ethylideneamino]acetamide is CCn1c(SCC(=O)N/N=C(/C)c2ccccc2Cl)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-[(Z)-1-(2-chlorophenyl)ethylideneamino]acetamide?

The InChIKey is HURDZBNOANNUJJ-QQXSKIMKSA-N. The full InChI is InChI=1S/C24H28ClN5OS/c1-6-30-22(17-11-13-18(14-12-17)24(3,4)5)28-29-23(30)32-15-21(31)27-26-16(2)19-9-7-8-10-20(19)25/h7-14H,6,15H2,1-5H3,(H,27,31)/b26-16-.

What are the key properties of 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(2-chlorophenyl)ethylideneamino]acetamide?

2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(2-chlorophenyl)ethylideneamino]acetamide has a molecular weight of 470.04 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-[(Z)-1-(2-chlorophenyl)ethylideneamino]acetamide is sourced from PubChem (CID 6109540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).