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

C29H26N8S — CID 89443446

IUPAC6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-phenylpiperazin-1-yl)quinoline
SMILESCn1cc(-c2ccc3nnc(Sc4ccc5ncc(N6CCN(c7ccccc7)CC6)cc5c4)n3c2)cn1
InChIInChI=1S/C29H26N8S/c1-34-19-23(17-31-34)21-7-10-28-32-33-29(37(28)20-21)38-26-8-9-27-22(16-26)15-25(18-30-27)36-13-11-35(12-14-36)24-5-3-2-4-6-24/h2-10,15-20H,11-14H2,1H3
InChIKeyWAZOXVCSFBYHOO-UHFFFAOYSA-N
MW518.65 g/mol
LogP5.16
Rot. Bonds5

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

6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-phenylpiperazin-1-yl)quinoline (PubChem CID 89443446) has the molecular formula C29H26N8S and a molecular weight of 518.65 g/mol. Its IUPAC name is 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-phenylpiperazin-1-yl)quinoline.

Molecular Properties

Compound Name6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-phenylpiperazin-1-yl)quinoline
PubChem CID89443446
Molecular FormulaC29H26N8S
Molecular Weight518.65 g/mol
Exact Mass518.20
IUPAC Name6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-phenylpiperazin-1-yl)quinoline
SMILESCn1cc(-c2ccc3nnc(Sc4ccc5ncc(N6CCN(c7ccccc7)CC6)cc5c4)n3c2)cn1
InChIInChI=1S/C29H26N8S/c1-34-19-23(17-31-34)21-7-10-28-32-33-29(37(28)20-21)38-26-8-9-27-22(16-26)15-25(18-30-27)36-13-11-35(12-14-36)24-5-3-2-4-6-24/h2-10,15-20H,11-14H2,1H3
InChIKeyWAZOXVCSFBYHOO-UHFFFAOYSA-N
XLogP5.16
TPSA67.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.65
LogP ≤ 55.16
H-Bond Donors ≤ 50
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-(4-phenylpiperazin-1-yl)quinoline?
The IUPAC name of 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-phenylpiperazin-1-yl)quinoline (CID 89443446) is 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-phenylpiperazin-1-yl)quinoline.
What is the SMILES notation for 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-phenylpiperazin-1-yl)quinoline?
The canonical SMILES for 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-phenylpiperazin-1-yl)quinoline is Cn1cc(-c2ccc3nnc(Sc4ccc5ncc(N6CCN(c7ccccc7)CC6)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-(4-phenylpiperazin-1-yl)quinoline?
The InChIKey is WAZOXVCSFBYHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N8S/c1-34-19-23(17-31-34)21-7-10-28-32-33-29(37(28)20-21)38-26-8-9-27-22(16-26)15-25(18-30-27)36-13-11-35(12-14-36)24-5-3-2-4-6-24/h2-10,15-20H,11-14H2,1H3.
What are the key properties of 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-phenylpiperazin-1-yl)quinoline?
6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-phenylpiperazin-1-yl)quinoline has a molecular weight of 518.65 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 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-(4-phenylpiperazin-1-yl)quinoline is sourced from PubChem (CID 89443446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).