[3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-[3-(trifluoromethyl)phenyl]methanone

C25H14F3N5OS — CID 123454435

About [3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-[3-(trifluoromethyl)phenyl]methanone

[3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 123454435) has the molecular formula C25H14F3N5OS and a molecular weight of 489.48 g/mol. Its IUPAC name is [3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

• Compound Name: [3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-[3-(trifluoromethyl)phenyl]methanone
• PubChem CID: 123454435
• Molecular Formula: C25H14F3N5OS
• Molecular Weight: 489.48 g/mol
• Exact Mass: 489.09
• IUPAC Name: [3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-[3-(trifluoromethyl)phenyl]methanone
• SMILES: [C-]#[N+]c1ccccc1CSc1nnc2c3ccccc3n(C(=O)c3cccc(C(F)(F)F)c3)c2n1
• InChI: InChI=1S/C25H14F3N5OS/c1-29-19-11-4-2-7-16(19)14-35-24-30-22-21(31-32-24)18-10-3-5-12-20(18)33(22)23(34)15-8-6-9-17(13-15)25(26,27)28/h2-13H,14H2
• InChIKey: QXOBAHPIPMEYPO-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 65.03 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.48
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-[3-(trifluoromethyl)phenyl]methanone?

The IUPAC name of [3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 123454435) is [3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-[3-(trifluoromethyl)phenyl]methanone.

What is the SMILES notation for [3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-[3-(trifluoromethyl)phenyl]methanone?

The canonical SMILES for [3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-[3-(trifluoromethyl)phenyl]methanone is [C-]#[N+]c1ccccc1CSc1nnc2c3ccccc3n(C(=O)c3cccc(C(F)(F)F)c3)c2n1.

What is the InChIKey of [3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-[3-(trifluoromethyl)phenyl]methanone?

The InChIKey is QXOBAHPIPMEYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14F3N5OS/c1-29-19-11-4-2-7-16(19)14-35-24-30-22-21(31-32-24)18-10-3-5-12-20(18)33(22)23(34)15-8-6-9-17(13-15)25(26,27)28/h2-13H,14H2.

What are the key properties of [3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-[3-(trifluoromethyl)phenyl]methanone?

[3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 489.48 g/mol, XLogP of 6.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 123454435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).