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

C25H21BrN6O2S — CID 135685615

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

2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide (PubChem CID 135685615) has the molecular formula C25H21BrN6O2S and a molecular weight of 549.45 g/mol. Its IUPAC name is 2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
• PubChem CID: 135685615
• Molecular Formula: C25H21BrN6O2S
• Molecular Weight: 549.45 g/mol
• Exact Mass: 548.06
• IUPAC Name: 2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
• SMILES: C=CCc1cccc(/C=N/NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(Br)cc2)c1O
• InChI: InChI=1S/C25H21BrN6O2S/c1-2-5-17-6-3-7-18(23(17)34)15-28-29-22(33)16-35-25-31-30-24(19-8-4-13-27-14-19)32(25)21-11-9-20(26)10-12-21/h2-4,6-15,34H,1,5,16H2,(H,29,33)/b28-15+
• InChIKey: DXZBDGAVRZOJDP-RWPZCVJISA-N
• XLogP: 4.77
• TPSA: 105.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.45
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide (CID 135685615) is 2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide.

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

The canonical SMILES for 2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide is C=CCc1cccc(/C=N/NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(Br)cc2)c1O.

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

The InChIKey is DXZBDGAVRZOJDP-RWPZCVJISA-N. The full InChI is InChI=1S/C25H21BrN6O2S/c1-2-5-17-6-3-7-18(23(17)34)15-28-29-22(33)16-35-25-31-30-24(19-8-4-13-27-14-19)32(25)21-11-9-20(26)10-12-21/h2-4,6-15,34H,1,5,16H2,(H,29,33)/b28-15+.

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

2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide has a molecular weight of 549.45 g/mol, XLogP of 4.77, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135685615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).