5-bromo-N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[sulfanyl(1H-1,2,4-triazol-5-yl)methyl]benzoyl]amino]benzamide

C25H17BrClF3N6O2S — CID 87086093

About 5-bromo-N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[sulfanyl(1H-1,2,4-triazol-5-yl)methyl]benzoyl]amino]benzamide

5-bromo-N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[sulfanyl(1H-1,2,4-triazol-5-yl)methyl]benzoyl]amino]benzamide (PubChem CID 87086093) has the molecular formula C25H17BrClF3N6O2S and a molecular weight of 637.87 g/mol. Its IUPAC name is 5-bromo-N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[sulfanyl(1H-1,2,4-triazol-5-yl)methyl]benzoyl]amino]benzamide.

Molecular Properties

• Compound Name: 5-bromo-N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[sulfanyl(1H-1,2,4-triazol-5-yl)methyl]benzoyl]amino]benzamide
• PubChem CID: 87086093
• Molecular Formula: C25H17BrClF3N6O2S
• Molecular Weight: 637.87 g/mol
• Exact Mass: 636.00
• IUPAC Name: 5-bromo-N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[sulfanyl(1H-1,2,4-triazol-5-yl)methyl]benzoyl]amino]benzamide
• SMILES: O=C(Nc1ccc(Br)cc1C(=O)N/N=C\c1ccc(Cl)c(C(F)(F)F)c1)c1cccc(C(S)c2ncn[nH]2)c1
• InChI: InChI=1S/C25H17BrClF3N6O2S/c26-16-5-7-20(34-23(37)15-3-1-2-14(9-15)21(39)22-31-12-33-35-22)17(10-16)24(38)36-32-11-13-4-6-19(27)18(8-13)25(28,29)30/h1-12,21,39H,(H,34,37)(H,36,38)(H,31,33,35)/b32-11-
• InChIKey: CYIGTFKMEWPLOU-MDVINBTASA-N
• XLogP: 6.27
• TPSA: 112.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.87
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[sulfanyl(1H-1,2,4-triazol-5-yl)methyl]benzoyl]amino]benzamide?

The IUPAC name of 5-bromo-N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[sulfanyl(1H-1,2,4-triazol-5-yl)methyl]benzoyl]amino]benzamide (CID 87086093) is 5-bromo-N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[sulfanyl(1H-1,2,4-triazol-5-yl)methyl]benzoyl]amino]benzamide.

What is the SMILES notation for 5-bromo-N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[sulfanyl(1H-1,2,4-triazol-5-yl)methyl]benzoyl]amino]benzamide?

The canonical SMILES for 5-bromo-N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[sulfanyl(1H-1,2,4-triazol-5-yl)methyl]benzoyl]amino]benzamide is O=C(Nc1ccc(Br)cc1C(=O)N/N=C\c1ccc(Cl)c(C(F)(F)F)c1)c1cccc(C(S)c2ncn[nH]2)c1.

What is the InChIKey of 5-bromo-N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[sulfanyl(1H-1,2,4-triazol-5-yl)methyl]benzoyl]amino]benzamide?

The InChIKey is CYIGTFKMEWPLOU-MDVINBTASA-N. The full InChI is InChI=1S/C25H17BrClF3N6O2S/c26-16-5-7-20(34-23(37)15-3-1-2-14(9-15)21(39)22-31-12-33-35-22)17(10-16)24(38)36-32-11-13-4-6-19(27)18(8-13)25(28,29)30/h1-12,21,39H,(H,34,37)(H,36,38)(H,31,33,35)/b32-11-.

What are the key properties of 5-bromo-N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[sulfanyl(1H-1,2,4-triazol-5-yl)methyl]benzoyl]amino]benzamide?

5-bromo-N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[sulfanyl(1H-1,2,4-triazol-5-yl)methyl]benzoyl]amino]benzamide has a molecular weight of 637.87 g/mol, XLogP of 6.27, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[sulfanyl(1H-1,2,4-triazol-5-yl)methyl]benzoyl]amino]benzamide is sourced from PubChem (CID 87086093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).