8-(4-isocyanophenyl)-4-methoxy-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]quinoline

C23H17F3N6O — CID 140791848

About 8-(4-isocyanophenyl)-4-methoxy-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]quinoline

8-(4-isocyanophenyl)-4-methoxy-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]quinoline (PubChem CID 140791848) has the molecular formula C23H17F3N6O and a molecular weight of 450.42 g/mol. Its IUPAC name is 8-(4-isocyanophenyl)-4-methoxy-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]quinoline.

Molecular Properties

• Compound Name: 8-(4-isocyanophenyl)-4-methoxy-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]quinoline
• PubChem CID: 140791848
• Molecular Formula: C23H17F3N6O
• Molecular Weight: 450.42 g/mol
• Exact Mass: 450.14
• IUPAC Name: 8-(4-isocyanophenyl)-4-methoxy-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]quinoline
• SMILES: [C-]#[N+]c1ccc(-c2cccc3c(OC)c(N4CCn5c(nnc5C(F)(F)F)C4)cnc23)cc1
• InChI: InChI=1S/C23H17F3N6O/c1-27-15-8-6-14(7-9-15)16-4-3-5-17-20(16)28-12-18(21(17)33-2)31-10-11-32-19(13-31)29-30-22(32)23(24,25)26/h3-9,12H,10-11,13H2,2H3
• InChIKey: IKCNUUJZBAGULE-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 60.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.42
LogP ≤ 5	5.09
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 8-(4-isocyanophenyl)-4-methoxy-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]quinoline?

The IUPAC name of 8-(4-isocyanophenyl)-4-methoxy-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]quinoline (CID 140791848) is 8-(4-isocyanophenyl)-4-methoxy-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]quinoline.

What is the SMILES notation for 8-(4-isocyanophenyl)-4-methoxy-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]quinoline?

The canonical SMILES for 8-(4-isocyanophenyl)-4-methoxy-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]quinoline is [C-]#[N+]c1ccc(-c2cccc3c(OC)c(N4CCn5c(nnc5C(F)(F)F)C4)cnc23)cc1.

What is the InChIKey of 8-(4-isocyanophenyl)-4-methoxy-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]quinoline?

The InChIKey is IKCNUUJZBAGULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N6O/c1-27-15-8-6-14(7-9-15)16-4-3-5-17-20(16)28-12-18(21(17)33-2)31-10-11-32-19(13-31)29-30-22(32)23(24,25)26/h3-9,12H,10-11,13H2,2H3.

What are the key properties of 8-(4-isocyanophenyl)-4-methoxy-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]quinoline?

8-(4-isocyanophenyl)-4-methoxy-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]quinoline has a molecular weight of 450.42 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-isocyanophenyl)-4-methoxy-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]quinoline is sourced from PubChem (CID 140791848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).