2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide

C23H24BrN5O3S — CID 136808303

About 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide

2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 136808303) has the molecular formula C23H24BrN5O3S and a molecular weight of 530.45 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
• PubChem CID: 136808303
• Molecular Formula: C23H24BrN5O3S
• Molecular Weight: 530.45 g/mol
• Exact Mass: 529.08
• IUPAC Name: 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
• SMILES: C=C(C)Cn1c(SCC(=O)N/N=C\c2ccc(O)c(OCC)c2)nnc1-c1ccc(Br)cc1
• InChI: InChI=1S/C23H24BrN5O3S/c1-4-32-20-11-16(5-10-19(20)30)12-25-26-21(31)14-33-23-28-27-22(29(23)13-15(2)3)17-6-8-18(24)9-7-17/h5-12,30H,2,4,13-14H2,1,3H3,(H,26,31)/b25-12-
• InChIKey: MBWPXEMYRTWYHZ-ROTLSHHCSA-N
• XLogP: 4.63
• TPSA: 101.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.45
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', '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-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide (CID 136808303) is 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide.

What is the SMILES notation for 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide?

The canonical SMILES for 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide is C=C(C)Cn1c(SCC(=O)N/N=C\c2ccc(O)c(OCC)c2)nnc1-c1ccc(Br)cc1.

What is the InChIKey of 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide?

The InChIKey is MBWPXEMYRTWYHZ-ROTLSHHCSA-N. The full InChI is InChI=1S/C23H24BrN5O3S/c1-4-32-20-11-16(5-10-19(20)30)12-25-26-21(31)14-33-23-28-27-22(29(23)13-15(2)3)17-6-8-18(24)9-7-17/h5-12,30H,2,4,13-14H2,1,3H3,(H,26,31)/b25-12-.

What are the key properties of 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide?

2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 530.45 g/mol, XLogP of 4.63, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 136808303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).