5-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzamide

C25H17Cl2F3N6O2S — CID 66638189

About 5-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzamide

5-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzamide (PubChem CID 66638189) has the molecular formula C25H17Cl2F3N6O2S and a molecular weight of 593.42 g/mol. Its IUPAC name is 5-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzamide.

Molecular Properties

• Compound Name: 5-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzamide
• PubChem CID: 66638189
• Molecular Formula: C25H17Cl2F3N6O2S
• Molecular Weight: 593.42 g/mol
• Exact Mass: 592.05
• IUPAC Name: 5-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzamide
• SMILES: O=C(Nc1ccc(Cl)cc1C(=O)NN=Cc1ccc(Cl)c(C(F)(F)F)c1)c1cccc(CSc2ncn[nH]2)c1
• InChI: InChI=1S/C25H17Cl2F3N6O2S/c26-17-5-7-21(34-22(37)16-3-1-2-15(8-16)12-39-24-31-13-33-36-24)18(10-17)23(38)35-32-11-14-4-6-20(27)19(9-14)25(28,29)30/h1-11,13H,12H2,(H,34,37)(H,35,38)(H,31,33,36)
• InChIKey: JUUXFJKAUIEQPK-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 112.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.42
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	3
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'}

Frequently Asked Questions

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

The IUPAC name of 5-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzamide (CID 66638189) is 5-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzamide.

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

The canonical SMILES for 5-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzamide is O=C(Nc1ccc(Cl)cc1C(=O)NN=Cc1ccc(Cl)c(C(F)(F)F)c1)c1cccc(CSc2ncn[nH]2)c1.

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

The InChIKey is JUUXFJKAUIEQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl2F3N6O2S/c26-17-5-7-21(34-22(37)16-3-1-2-15(8-16)12-39-24-31-13-33-36-24)18(10-17)23(38)35-32-11-14-4-6-20(27)19(9-14)25(28,29)30/h1-11,13H,12H2,(H,34,37)(H,35,38)(H,31,33,36).

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

5-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzamide has a molecular weight of 593.42 g/mol, XLogP of 6.44, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzamide is sourced from PubChem (CID 66638189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).