2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide

C26H22BrN5O2S — CID 136886935

About 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide

2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide (PubChem CID 136886935) has the molecular formula C26H22BrN5O2S and a molecular weight of 548.47 g/mol. Its IUPAC name is 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
• PubChem CID: 136886935
• Molecular Formula: C26H22BrN5O2S
• Molecular Weight: 548.47 g/mol
• Exact Mass: 547.07
• IUPAC Name: 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
• SMILES: C=CCc1cccc(/C=N\NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(Br)cc2)c1O
• InChI: InChI=1S/C26H22BrN5O2S/c1-2-7-18-10-6-11-20(24(18)34)16-28-29-23(33)17-35-26-31-30-25(19-8-4-3-5-9-19)32(26)22-14-12-21(27)13-15-22/h2-6,8-16,34H,1,7,17H2,(H,29,33)/b28-16-
• InChIKey: QZADVNWMHXUJKU-NTFVMDSBSA-N
• XLogP: 5.37
• TPSA: 92.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.47
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide (CID 136886935) is 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide.

What is the SMILES notation for 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide?

The canonical SMILES for 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide is C=CCc1cccc(/C=N\NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(Br)cc2)c1O.

What is the InChIKey of 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide?

The InChIKey is QZADVNWMHXUJKU-NTFVMDSBSA-N. The full InChI is InChI=1S/C26H22BrN5O2S/c1-2-7-18-10-6-11-20(24(18)34)16-28-29-23(33)17-35-26-31-30-25(19-8-4-3-5-9-19)32(26)22-14-12-21(27)13-15-22/h2-6,8-16,34H,1,7,17H2,(H,29,33)/b28-16-.

What are the key properties of 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide?

2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide has a molecular weight of 548.47 g/mol, XLogP of 5.37, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 136886935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).