6-bromo-4-chloroquinoline;6-bromo-4-methoxyquinoline;4-methoxy-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline

C39H29Br2ClN8O2S — CID 159088817

About 6-bromo-4-chloroquinoline;6-bromo-4-methoxyquinoline;4-methoxy-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline

6-bromo-4-chloroquinoline;6-bromo-4-methoxyquinoline;4-methoxy-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline (PubChem CID 159088817) has the molecular formula C39H29Br2ClN8O2S and a molecular weight of 869.04 g/mol. Its IUPAC name is 6-bromo-4-chloroquinoline;6-bromo-4-methoxyquinoline;4-methoxy-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline.

Molecular Properties

• Compound Name: 6-bromo-4-chloroquinoline;6-bromo-4-methoxyquinoline;4-methoxy-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline
• PubChem CID: 159088817
• Molecular Formula: C39H29Br2ClN8O2S
• Molecular Weight: 869.04 g/mol
• Exact Mass: 866.02
• IUPAC Name: 6-bromo-4-chloroquinoline;6-bromo-4-methoxyquinoline;4-methoxy-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline
• SMILES: COc1ccnc2ccc(Br)cc12.COc1ccnc2ccc(Sc3nnc4ccc(-c5cnn(C)c5)cn34)cc12.Clc1ccnc2ccc(Br)cc12
• InChI: InChI=1S/C20H16N6OS.C10H8BrNO.C9H5BrClN/c1-25-11-14(10-22-25)13-3-6-19-23-24-20(26(19)12-13)28-15-4-5-17-16(9-15)18(27-2)7-8-21-17;1-13-10-4-5-12-9-3-2-7(11)6-8(9)10;10-6-1-2-9-7(5-6)8(11)3-4-12-9/h3-12H,1-2H3;2-6H,1H3;1-5H
• InChIKey: KBUHSWBOQQDNBQ-UHFFFAOYSA-N
• XLogP: 10.49
• TPSA: 105.14 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	869.04
LogP ≤ 5	10.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-chloroquinoline;6-bromo-4-methoxyquinoline;4-methoxy-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline?

The IUPAC name of 6-bromo-4-chloroquinoline;6-bromo-4-methoxyquinoline;4-methoxy-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline (CID 159088817) is 6-bromo-4-chloroquinoline;6-bromo-4-methoxyquinoline;4-methoxy-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline.

What is the SMILES notation for 6-bromo-4-chloroquinoline;6-bromo-4-methoxyquinoline;4-methoxy-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline?

The canonical SMILES for 6-bromo-4-chloroquinoline;6-bromo-4-methoxyquinoline;4-methoxy-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline is COc1ccnc2ccc(Br)cc12.COc1ccnc2ccc(Sc3nnc4ccc(-c5cnn(C)c5)cn34)cc12.Clc1ccnc2ccc(Br)cc12.

What is the InChIKey of 6-bromo-4-chloroquinoline;6-bromo-4-methoxyquinoline;4-methoxy-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline?

The InChIKey is KBUHSWBOQQDNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6OS.C10H8BrNO.C9H5BrClN/c1-25-11-14(10-22-25)13-3-6-19-23-24-20(26(19)12-13)28-15-4-5-17-16(9-15)18(27-2)7-8-21-17;1-13-10-4-5-12-9-3-2-7(11)6-8(9)10;10-6-1-2-9-7(5-6)8(11)3-4-12-9/h3-12H,1-2H3;2-6H,1H3;1-5H.

What are the key properties of 6-bromo-4-chloroquinoline;6-bromo-4-methoxyquinoline;4-methoxy-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline?

6-bromo-4-chloroquinoline;6-bromo-4-methoxyquinoline;4-methoxy-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline has a molecular weight of 869.04 g/mol, XLogP of 10.49, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-4-chloroquinoline;6-bromo-4-methoxyquinoline;4-methoxy-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline is sourced from PubChem (CID 159088817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).