2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide

C26H22BrN5OS — CID 6382101

About 2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide

2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide (PubChem CID 6382101) has the molecular formula C26H22BrN5OS and a molecular weight of 532.47 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide
• PubChem CID: 6382101
• Molecular Formula: C26H22BrN5OS
• Molecular Weight: 532.47 g/mol
• Exact Mass: 531.07
• IUPAC Name: 2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide
• SMILES: CC(/C=N\NC(=O)CSc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1)=C\c1ccccc1
• InChI: InChI=1S/C26H22BrN5OS/c1-19(16-20-8-4-2-5-9-20)17-28-29-24(33)18-34-26-31-30-25(21-12-14-22(27)15-13-21)32(26)23-10-6-3-7-11-23/h2-17H,18H2,1H3,(H,29,33)/b19-16+,28-17-
• InChIKey: UPINIDRWADGPKA-VVJUYRSMSA-N
• XLogP: 5.99
• 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	5.99
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-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide?

The IUPAC name of 2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide (CID 6382101) is 2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide.

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

The canonical SMILES for 2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide is CC(/C=N\NC(=O)CSc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1)=C\c1ccccc1.

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

The InChIKey is UPINIDRWADGPKA-VVJUYRSMSA-N. The full InChI is InChI=1S/C26H22BrN5OS/c1-19(16-20-8-4-2-5-9-20)17-28-29-24(33)18-34-26-31-30-25(21-12-14-22(27)15-13-21)32(26)23-10-6-3-7-11-23/h2-17H,18H2,1H3,(H,29,33)/b19-16+,28-17-.

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

2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide has a molecular weight of 532.47 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide is sourced from PubChem (CID 6382101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).