2-[[4-amino-5-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide

C18H15BrF3N7O2S — CID 17074617

About 2-[[4-amino-5-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide

2-[[4-amino-5-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 17074617) has the molecular formula C18H15BrF3N7O2S and a molecular weight of 530.33 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[4-amino-5-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
• PubChem CID: 17074617
• Molecular Formula: C18H15BrF3N7O2S
• Molecular Weight: 530.33 g/mol
• Exact Mass: 529.01
• IUPAC Name: 2-[[4-amino-5-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
• SMILES: Nn1c(N/N=C/c2ccc(Br)cc2)nnc1SCC(=O)Nc1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C18H15BrF3N7O2S/c19-12-3-1-11(2-4-12)9-24-26-16-27-28-17(29(16)23)32-10-15(30)25-13-5-7-14(8-6-13)31-18(20,21)22/h1-9H,10,23H2,(H,25,30)(H,26,27)/b24-9+
• InChIKey: YEXDLEBXKQFPSX-PGGKNCGUSA-N
• XLogP: 3.83
• TPSA: 119.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.33
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?

The IUPAC name of 2-[[4-amino-5-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 17074617) is 2-[[4-amino-5-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide.

What is the SMILES notation for 2-[[4-amino-5-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?

The canonical SMILES for 2-[[4-amino-5-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide is Nn1c(N/N=C/c2ccc(Br)cc2)nnc1SCC(=O)Nc1ccc(OC(F)(F)F)cc1.

What is the InChIKey of 2-[[4-amino-5-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?

The InChIKey is YEXDLEBXKQFPSX-PGGKNCGUSA-N. The full InChI is InChI=1S/C18H15BrF3N7O2S/c19-12-3-1-11(2-4-12)9-24-26-16-27-28-17(29(16)23)32-10-15(30)25-13-5-7-14(8-6-13)31-18(20,21)22/h1-9H,10,23H2,(H,25,30)(H,26,27)/b24-9+.

What are the key properties of 2-[[4-amino-5-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?

2-[[4-amino-5-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 530.33 g/mol, XLogP of 3.83, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-5-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 17074617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).