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

C18H14BrClF3N7OS — CID 17048348

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

2-[[4-amino-5-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 17048348) has the molecular formula C18H14BrClF3N7OS and a molecular weight of 548.78 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[4-amino-5-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 17048348
• Molecular Formula: C18H14BrClF3N7OS
• Molecular Weight: 548.78 g/mol
• Exact Mass: 546.98
• IUPAC Name: 2-[[4-amino-5-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
• SMILES: Nn1c(N/N=C/c2cccc(Br)c2)nnc1SCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C18H14BrClF3N7OS/c19-11-3-1-2-10(6-11)8-25-27-16-28-29-17(30(16)24)32-9-15(31)26-12-4-5-14(20)13(7-12)18(21,22)23/h1-8H,9,24H2,(H,26,31)(H,27,28)/b25-8+
• InChIKey: UNRHFTZIBCGXGP-ZNLRHDTNSA-N
• XLogP: 4.60
• TPSA: 110.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.78
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[(3-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[[4-amino-5-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide (CID 17048348) is 2-[[4-amino-5-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide.

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

The canonical SMILES for 2-[[4-amino-5-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide is Nn1c(N/N=C/c2cccc(Br)c2)nnc1SCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.

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

The InChIKey is UNRHFTZIBCGXGP-ZNLRHDTNSA-N. The full InChI is InChI=1S/C18H14BrClF3N7OS/c19-11-3-1-2-10(6-11)8-25-27-16-28-29-17(30(16)24)32-9-15(31)26-12-4-5-14(20)13(7-12)18(21,22)23/h1-8H,9,24H2,(H,26,31)(H,27,28)/b25-8+.

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

2-[[4-amino-5-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 548.78 g/mol, XLogP of 4.60, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-5-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 17048348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).