4-chloro-3-(1-methylpyrazol-4-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;3-(1-methylpyrazol-4-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-propan-2-yloxyquinoline

C49H41ClN16OS2 — CID 159683199

About 4-chloro-3-(1-methylpyrazol-4-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;3-(1-methylpyrazol-4-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-propan-2-yloxyquinoline

4-chloro-3-(1-methylpyrazol-4-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;3-(1-methylpyrazol-4-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-propan-2-yloxyquinoline (PubChem CID 159683199) has the molecular formula C49H41ClN16OS2 and a molecular weight of 969.56 g/mol. Its IUPAC name is 4-chloro-3-(1-methylpyrazol-4-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;3-(1-methylpyrazol-4-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-propan-2-yloxyquinoline.

Molecular Properties

• Compound Name: 4-chloro-3-(1-methylpyrazol-4-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;3-(1-methylpyrazol-4-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-propan-2-yloxyquinoline
• PubChem CID: 159683199
• Molecular Formula: C49H41ClN16OS2
• Molecular Weight: 969.56 g/mol
• Exact Mass: 968.28
• IUPAC Name: 4-chloro-3-(1-methylpyrazol-4-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;3-(1-methylpyrazol-4-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-propan-2-yloxyquinoline
• SMILES: CC(C)Oc1c(-c2cnn(C)c2)cnc2ccc(Sc3nnc4ccc(-c5cnn(C)c5)cn34)cc12.Cn1cc(-c2ccc3nnc(Sc4ccc5ncc(-c6cnn(C)c6)c(Cl)c5c4)n3c2)cn1
• InChI: InChI=1S/C26H24N8OS.C23H17ClN8S/c1-16(2)35-25-21-9-20(6-7-23(21)27-12-22(25)19-11-29-33(4)14-19)36-26-31-30-24-8-5-17(15-34(24)26)18-10-28-32(3)13-18;1-30-11-15(8-26-30)14-3-6-21-28-29-23(32(21)13-14)33-17-4-5-20-18(7-17)22(24)19(10-25-20)16-9-27-31(2)12-16/h5-16H,1-4H3;3-13H,1-2H3
• InChIKey: MVLOMYIVMNGYEA-UHFFFAOYSA-N
• XLogP: 9.90
• TPSA: 166.67 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	969.56
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(1-methylpyrazol-4-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;3-(1-methylpyrazol-4-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-propan-2-yloxyquinoline?

The IUPAC name of 4-chloro-3-(1-methylpyrazol-4-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;3-(1-methylpyrazol-4-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-propan-2-yloxyquinoline (CID 159683199) is 4-chloro-3-(1-methylpyrazol-4-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;3-(1-methylpyrazol-4-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-propan-2-yloxyquinoline.

What is the SMILES notation for 4-chloro-3-(1-methylpyrazol-4-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;3-(1-methylpyrazol-4-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-propan-2-yloxyquinoline?

The canonical SMILES for 4-chloro-3-(1-methylpyrazol-4-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;3-(1-methylpyrazol-4-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-propan-2-yloxyquinoline is CC(C)Oc1c(-c2cnn(C)c2)cnc2ccc(Sc3nnc4ccc(-c5cnn(C)c5)cn34)cc12.Cn1cc(-c2ccc3nnc(Sc4ccc5ncc(-c6cnn(C)c6)c(Cl)c5c4)n3c2)cn1.

What is the InChIKey of 4-chloro-3-(1-methylpyrazol-4-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;3-(1-methylpyrazol-4-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-propan-2-yloxyquinoline?

The InChIKey is MVLOMYIVMNGYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N8OS.C23H17ClN8S/c1-16(2)35-25-21-9-20(6-7-23(21)27-12-22(25)19-11-29-33(4)14-19)36-26-31-30-24-8-5-17(15-34(24)26)18-10-28-32(3)13-18;1-30-11-15(8-26-30)14-3-6-21-28-29-23(32(21)13-14)33-17-4-5-20-18(7-17)22(24)19(10-25-20)16-9-27-31(2)12-16/h5-16H,1-4H3;3-13H,1-2H3.

What are the key properties of 4-chloro-3-(1-methylpyrazol-4-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;3-(1-methylpyrazol-4-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-propan-2-yloxyquinoline?

4-chloro-3-(1-methylpyrazol-4-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;3-(1-methylpyrazol-4-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-propan-2-yloxyquinoline has a molecular weight of 969.56 g/mol, XLogP of 9.90, 10 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-(1-methylpyrazol-4-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;3-(1-methylpyrazol-4-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-propan-2-yloxyquinoline is sourced from PubChem (CID 159683199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).