3-(4-chlorophenyl)-8-(4-isocyanophenyl)-4-methoxyquinoline;8-(4-isocyanophenyl)-4-methoxy-3-[4-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]quinoline;5-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine

C60H47ClF6N12O2 — CID 157370623

About 3-(4-chlorophenyl)-8-(4-isocyanophenyl)-4-methoxyquinoline;8-(4-isocyanophenyl)-4-methoxy-3-[4-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]quinoline;5-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine

3-(4-chlorophenyl)-8-(4-isocyanophenyl)-4-methoxyquinoline;8-(4-isocyanophenyl)-4-methoxy-3-[4-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]quinoline;5-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 157370623) has the molecular formula C60H47ClF6N12O2 and a molecular weight of 1117.56 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-8-(4-isocyanophenyl)-4-methoxyquinoline;8-(4-isocyanophenyl)-4-methoxy-3-[4-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]quinoline;5-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-8-(4-isocyanophenyl)-4-methoxyquinoline;8-(4-isocyanophenyl)-4-methoxy-3-[4-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]quinoline;5-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
• PubChem CID: 157370623
• Molecular Formula: C60H47ClF6N12O2
• Molecular Weight: 1117.56 g/mol
• Exact Mass: 1116.35
• IUPAC Name: 3-(4-chlorophenyl)-8-(4-isocyanophenyl)-4-methoxyquinoline;8-(4-isocyanophenyl)-4-methoxy-3-[4-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]quinoline;5-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
• SMILES: CC1CNCc2nnc(C(F)(F)F)n21.[C-]#[N+]c1ccc(-c2cccc3c(OC)c(-c4ccc(Cl)cc4)cnc23)cc1.[C-]#[N+]c1ccc(-c2cccc3c(OC)c(-c4ccc(N5Cc6nnc(C(F)(F)F)n6C(C)C5)cc4)cnc23)cc1
• InChI: InChI=1S/C30H23F3N6O.C23H15ClN2O.C7H9F3N4/c1-18-16-38(17-26-36-37-29(39(18)26)30(31,32)33)22-13-9-20(10-14-22)25-15-35-27-23(5-4-6-24(27)28(25)40-3)19-7-11-21(34-2)12-8-19;1-25-18-12-8-15(9-13-18)19-4-3-5-20-22(19)26-14-21(23(20)27-2)16-6-10-17(24)11-7-16;1-4-2-11-3-5-12-13-6(14(4)5)7(8,9)10/h4-15,18H,16-17H2,1,3H3;3-14H,2H3;4,11H,2-3H2,1H3
• InChIKey: BJSIOGCHULTTCN-UHFFFAOYSA-N
• XLogP: 15.06
• TPSA: 129.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1117.56
LogP ≤ 5	15.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-8-(4-isocyanophenyl)-4-methoxyquinoline;8-(4-isocyanophenyl)-4-methoxy-3-[4-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]quinoline;5-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?

The IUPAC name of 3-(4-chlorophenyl)-8-(4-isocyanophenyl)-4-methoxyquinoline;8-(4-isocyanophenyl)-4-methoxy-3-[4-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]quinoline;5-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine (CID 157370623) is 3-(4-chlorophenyl)-8-(4-isocyanophenyl)-4-methoxyquinoline;8-(4-isocyanophenyl)-4-methoxy-3-[4-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]quinoline;5-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine.

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

The canonical SMILES for 3-(4-chlorophenyl)-8-(4-isocyanophenyl)-4-methoxyquinoline;8-(4-isocyanophenyl)-4-methoxy-3-[4-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]quinoline;5-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine is CC1CNCc2nnc(C(F)(F)F)n21.[C-]#[N+]c1ccc(-c2cccc3c(OC)c(-c4ccc(Cl)cc4)cnc23)cc1.[C-]#[N+]c1ccc(-c2cccc3c(OC)c(-c4ccc(N5Cc6nnc(C(F)(F)F)n6C(C)C5)cc4)cnc23)cc1.

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

The InChIKey is BJSIOGCHULTTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N6O.C23H15ClN2O.C7H9F3N4/c1-18-16-38(17-26-36-37-29(39(18)26)30(31,32)33)22-13-9-20(10-14-22)25-15-35-27-23(5-4-6-24(27)28(25)40-3)19-7-11-21(34-2)12-8-19;1-25-18-12-8-15(9-13-18)19-4-3-5-20-22(19)26-14-21(23(20)27-2)16-6-10-17(24)11-7-16;1-4-2-11-3-5-12-13-6(14(4)5)7(8,9)10/h4-15,18H,16-17H2,1,3H3;3-14H,2H3;4,11H,2-3H2,1H3.

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

3-(4-chlorophenyl)-8-(4-isocyanophenyl)-4-methoxyquinoline;8-(4-isocyanophenyl)-4-methoxy-3-[4-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]quinoline;5-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 1117.56 g/mol, XLogP of 15.06, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-8-(4-isocyanophenyl)-4-methoxyquinoline;8-(4-isocyanophenyl)-4-methoxy-3-[4-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]quinoline;5-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 157370623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).