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

C28H26BrN5O2S — CID 6868705

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

2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]acetamide (PubChem CID 6868705) has the molecular formula C28H26BrN5O2S and a molecular weight of 576.52 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
• PubChem CID: 6868705
• Molecular Formula: C28H26BrN5O2S
• Molecular Weight: 576.52 g/mol
• Exact Mass: 575.10
• IUPAC Name: 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
• SMILES: C=C(C)Cn1c(SCC(=O)N/N=C/c2ccc(OCc3ccccc3)cc2)nnc1-c1ccc(Br)cc1
• InChI: InChI=1S/C28H26BrN5O2S/c1-20(2)17-34-27(23-10-12-24(29)13-11-23)32-33-28(34)37-19-26(35)31-30-16-21-8-14-25(15-9-21)36-18-22-6-4-3-5-7-22/h3-16H,1,17-19H2,2H3,(H,31,35)/b30-16+
• InChIKey: FBQJFYPLNIVNAR-OKCVXOCRSA-N
• XLogP: 6.11
• TPSA: 81.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.52
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-[(E)-(4-phenylmethoxyphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]acetamide (CID 6868705) is 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-phenylmethoxyphenyl)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-[(E)-(4-phenylmethoxyphenyl)methylideneamino]acetamide?

The canonical SMILES for 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]acetamide is C=C(C)Cn1c(SCC(=O)N/N=C/c2ccc(OCc3ccccc3)cc2)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-[(E)-(4-phenylmethoxyphenyl)methylideneamino]acetamide?

The InChIKey is FBQJFYPLNIVNAR-OKCVXOCRSA-N. The full InChI is InChI=1S/C28H26BrN5O2S/c1-20(2)17-34-27(23-10-12-24(29)13-11-23)32-33-28(34)37-19-26(35)31-30-16-21-8-14-25(15-9-21)36-18-22-6-4-3-5-7-22/h3-16H,1,17-19H2,2H3,(H,31,35)/b30-16+.

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

2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]acetamide has a molecular weight of 576.52 g/mol, XLogP of 6.11, 11 rotatable bonds, 1 hydrogen bond donors, and 7 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-[(E)-(4-phenylmethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 6868705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).