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

C21H20BrN5O2S — CID 3127176

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

2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 3127176) has the molecular formula C21H20BrN5O2S and a molecular weight of 486.40 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-hydroxyphenyl)methylideneamino]acetamide
• PubChem CID: 3127176
• Molecular Formula: C21H20BrN5O2S
• Molecular Weight: 486.40 g/mol
• Exact Mass: 485.05
• IUPAC Name: 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-hydroxyphenyl)methylideneamino]acetamide
• SMILES: C=C(C)Cn1c(SCC(=O)NN=Cc2cccc(O)c2)nnc1-c1ccc(Br)cc1
• InChI: InChI=1S/C21H20BrN5O2S/c1-14(2)12-27-20(16-6-8-17(22)9-7-16)25-26-21(27)30-13-19(29)24-23-11-15-4-3-5-18(28)10-15/h3-11,28H,1,12-13H2,2H3,(H,24,29)
• InChIKey: PKYLFNKNWNMMGZ-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 92.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.40
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
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-[(3-hydroxyphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-hydroxyphenyl)methylideneamino]acetamide (CID 3127176) is 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-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-[(3-hydroxyphenyl)methylideneamino]acetamide?

The canonical SMILES for 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-hydroxyphenyl)methylideneamino]acetamide is C=C(C)Cn1c(SCC(=O)NN=Cc2cccc(O)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-[(3-hydroxyphenyl)methylideneamino]acetamide?

The InChIKey is PKYLFNKNWNMMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN5O2S/c1-14(2)12-27-20(16-6-8-17(22)9-7-16)25-26-21(27)30-13-19(29)24-23-11-15-4-3-5-18(28)10-15/h3-11,28H,1,12-13H2,2H3,(H,24,29).

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

2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 486.40 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 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-[(3-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 3127176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).