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

C27H24BrN5O2S — CID 4506547

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

N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4506547) has the molecular formula C27H24BrN5O2S and a molecular weight of 562.49 g/mol. Its IUPAC name is N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 4506547
• Molecular Formula: C27H24BrN5O2S
• Molecular Weight: 562.49 g/mol
• Exact Mass: 561.08
• IUPAC Name: N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: COc1ccc(-n2c(SCC(=O)NN=CC(Br)=Cc3ccccc3)nnc2-c2ccc(C)cc2)cc1
• InChI: InChI=1S/C27H24BrN5O2S/c1-19-8-10-21(11-9-19)26-31-32-27(33(26)23-12-14-24(35-2)15-13-23)36-18-25(34)30-29-17-22(28)16-20-6-4-3-5-7-20/h3-17H,18H2,1-2H3,(H,30,34)
• InChIKey: RVDKWYJDBBJASJ-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 81.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.49
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4506547) is N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-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-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-n2c(SCC(=O)NN=CC(Br)=Cc3ccccc3)nnc2-c2ccc(C)cc2)cc1.

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

The InChIKey is RVDKWYJDBBJASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrN5O2S/c1-19-8-10-21(11-9-19)26-31-32-27(33(26)23-12-14-24(35-2)15-13-23)36-18-25(34)30-29-17-22(28)16-20-6-4-3-5-7-20/h3-17H,18H2,1-2H3,(H,30,34).

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

N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 562.49 g/mol, XLogP of 5.88, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4506547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).