N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C26H22BrN5OS — CID 5129900

About N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 5129900) has the molecular formula C26H22BrN5OS and a molecular weight of 532.47 g/mol. Its IUPAC name is N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 5129900
• Molecular Formula: C26H22BrN5OS
• Molecular Weight: 532.47 g/mol
• Exact Mass: 531.07
• IUPAC Name: N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: Cc1ccc(-n2c(SCC(=O)NN=CC(Br)=Cc3ccccc3)nnc2-c2ccccc2)cc1
• InChI: InChI=1S/C26H22BrN5OS/c1-19-12-14-23(15-13-19)32-25(21-10-6-3-7-11-21)30-31-26(32)34-18-24(33)29-28-17-22(27)16-20-8-4-2-5-9-20/h2-17H,18H2,1H3,(H,29,33)
• InChIKey: ZVHMLLWGBOMOBL-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 72.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.47
LogP ≤ 5	5.87
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 N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 5129900) is N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-n2c(SCC(=O)NN=CC(Br)=Cc3ccccc3)nnc2-c2ccccc2)cc1.

What is the InChIKey of N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is ZVHMLLWGBOMOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrN5OS/c1-19-12-14-23(15-13-19)32-25(21-10-6-3-7-11-21)30-31-26(32)34-18-24(33)29-28-17-22(27)16-20-8-4-2-5-9-20/h2-17H,18H2,1H3,(H,29,33).

What are the key properties of N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 532.47 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 5129900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).