6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-piperazin-1-ylquinoline

C23H22N8S — CID 71534972

IUPAC6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-piperazin-1-ylquinoline
SMILESCn1cc(-c2ccc3nnc(Sc4ccc5ncc(N6CCNCC6)cc5c4)n3c2)cn1
InChIInChI=1S/C23H22N8S/c1-29-14-18(12-26-29)16-2-5-22-27-28-23(31(22)15-16)32-20-3-4-21-17(11-20)10-19(13-25-21)30-8-6-24-7-9-30/h2-5,10-15,24H,6-9H2,1H3
InChIKeyOKTRGNFHPHPORR-UHFFFAOYSA-N
MW442.55 g/mol
LogP3.24
Rot. Bonds4

About 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-piperazin-1-ylquinoline

6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-piperazin-1-ylquinoline (PubChem CID 71534972) has the molecular formula C23H22N8S and a molecular weight of 442.55 g/mol. Its IUPAC name is 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-piperazin-1-ylquinoline.

Molecular Properties

Compound Name6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-piperazin-1-ylquinoline
PubChem CID71534972
Molecular FormulaC23H22N8S
Molecular Weight442.55 g/mol
Exact Mass442.17
IUPAC Name6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-piperazin-1-ylquinoline
SMILESCn1cc(-c2ccc3nnc(Sc4ccc5ncc(N6CCNCC6)cc5c4)n3c2)cn1
InChIInChI=1S/C23H22N8S/c1-29-14-18(12-26-29)16-2-5-22-27-28-23(31(22)15-16)32-20-3-4-21-17(11-20)10-19(13-25-21)30-8-6-24-7-9-30/h2-5,10-15,24H,6-9H2,1H3
InChIKeyOKTRGNFHPHPORR-UHFFFAOYSA-N
XLogP3.24
TPSA76.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-piperazin-1-ylquinoline?
The IUPAC name of 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-piperazin-1-ylquinoline (CID 71534972) is 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-piperazin-1-ylquinoline.
What is the SMILES notation for 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-piperazin-1-ylquinoline?
The canonical SMILES for 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-piperazin-1-ylquinoline is Cn1cc(-c2ccc3nnc(Sc4ccc5ncc(N6CCNCC6)cc5c4)n3c2)cn1.
What is the InChIKey of 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-piperazin-1-ylquinoline?
The InChIKey is OKTRGNFHPHPORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8S/c1-29-14-18(12-26-29)16-2-5-22-27-28-23(31(22)15-16)32-20-3-4-21-17(11-20)10-19(13-25-21)30-8-6-24-7-9-30/h2-5,10-15,24H,6-9H2,1H3.
What are the key properties of 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-piperazin-1-ylquinoline?
6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-piperazin-1-ylquinoline has a molecular weight of 442.55 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-piperazin-1-ylquinoline is sourced from PubChem (CID 71534972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).