N-[3-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]phenyl]-4-[4-fluoro-2-[(3,4,5-trifluorophenyl)methoxy]phenyl]-1,3,5-triazin-2-amine

C24H19F4N5O2S — CID 123399249

About N-[3-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]phenyl]-4-[4-fluoro-2-[(3,4,5-trifluorophenyl)methoxy]phenyl]-1,3,5-triazin-2-amine

N-[3-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]phenyl]-4-[4-fluoro-2-[(3,4,5-trifluorophenyl)methoxy]phenyl]-1,3,5-triazin-2-amine (PubChem CID 123399249) has the molecular formula C24H19F4N5O2S and a molecular weight of 517.51 g/mol. Its IUPAC name is N-[3-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]phenyl]-4-[4-fluoro-2-[(3,4,5-trifluorophenyl)methoxy]phenyl]-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: N-[3-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]phenyl]-4-[4-fluoro-2-[(3,4,5-trifluorophenyl)methoxy]phenyl]-1,3,5-triazin-2-amine
• PubChem CID: 123399249
• Molecular Formula: C24H19F4N5O2S
• Molecular Weight: 517.51 g/mol
• Exact Mass: 517.12
• IUPAC Name: N-[3-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]phenyl]-4-[4-fluoro-2-[(3,4,5-trifluorophenyl)methoxy]phenyl]-1,3,5-triazin-2-amine
• SMILES: CS(N)(=O)=Cc1cccc(Nc2ncnc(-c3ccc(F)cc3OCc3cc(F)c(F)c(F)c3)n2)c1
• InChI: InChI=1S/C24H19F4N5O2S/c1-36(29,34)12-14-3-2-4-17(7-14)32-24-31-13-30-23(33-24)18-6-5-16(25)10-21(18)35-11-15-8-19(26)22(28)20(27)9-15/h2-10,12-13H,11H2,1H3,(H2,29,34)(H,30,31,32,33)
• InChIKey: FYMKTAZBZRNVLM-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 103.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.51
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]phenyl]-4-[4-fluoro-2-[(3,4,5-trifluorophenyl)methoxy]phenyl]-1,3,5-triazin-2-amine?

The IUPAC name of N-[3-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]phenyl]-4-[4-fluoro-2-[(3,4,5-trifluorophenyl)methoxy]phenyl]-1,3,5-triazin-2-amine (CID 123399249) is N-[3-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]phenyl]-4-[4-fluoro-2-[(3,4,5-trifluorophenyl)methoxy]phenyl]-1,3,5-triazin-2-amine.

What is the SMILES notation for N-[3-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]phenyl]-4-[4-fluoro-2-[(3,4,5-trifluorophenyl)methoxy]phenyl]-1,3,5-triazin-2-amine?

The canonical SMILES for N-[3-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]phenyl]-4-[4-fluoro-2-[(3,4,5-trifluorophenyl)methoxy]phenyl]-1,3,5-triazin-2-amine is CS(N)(=O)=Cc1cccc(Nc2ncnc(-c3ccc(F)cc3OCc3cc(F)c(F)c(F)c3)n2)c1.

What is the InChIKey of N-[3-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]phenyl]-4-[4-fluoro-2-[(3,4,5-trifluorophenyl)methoxy]phenyl]-1,3,5-triazin-2-amine?

The InChIKey is FYMKTAZBZRNVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4N5O2S/c1-36(29,34)12-14-3-2-4-17(7-14)32-24-31-13-30-23(33-24)18-6-5-16(25)10-21(18)35-11-15-8-19(26)22(28)20(27)9-15/h2-10,12-13H,11H2,1H3,(H2,29,34)(H,30,31,32,33).

What are the key properties of N-[3-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]phenyl]-4-[4-fluoro-2-[(3,4,5-trifluorophenyl)methoxy]phenyl]-1,3,5-triazin-2-amine?

N-[3-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]phenyl]-4-[4-fluoro-2-[(3,4,5-trifluorophenyl)methoxy]phenyl]-1,3,5-triazin-2-amine has a molecular weight of 517.51 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]phenyl]-4-[4-fluoro-2-[(3,4,5-trifluorophenyl)methoxy]phenyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 123399249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).