3-(1,3-benzodioxol-5-yl)-4-chloro-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline

C26H17ClN6O2S — CID 118935126

IUPAC3-(1,3-benzodioxol-5-yl)-4-chloro-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline
SMILESCn1cc(-c2ccc3nnc(Sc4ccc5ncc(-c6ccc7c(c6)OCO7)c(Cl)c5c4)n3c2)cn1
InChIInChI=1S/C26H17ClN6O2S/c1-32-12-17(10-29-32)16-3-7-24-30-31-26(33(24)13-16)36-18-4-5-21-19(9-18)25(27)20(11-28-21)15-2-6-22-23(8-15)35-14-34-22/h2-13H,14H2,1H3
InChIKeyAQQQXLKUAHTFTR-UHFFFAOYSA-N
MW512.98 g/mol
LogP5.88
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-4-chloro-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline

3-(1,3-benzodioxol-5-yl)-4-chloro-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline (PubChem CID 118935126) has the molecular formula C26H17ClN6O2S and a molecular weight of 512.98 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-chloro-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-4-chloro-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline
PubChem CID118935126
Molecular FormulaC26H17ClN6O2S
Molecular Weight512.98 g/mol
Exact Mass512.08
IUPAC Name3-(1,3-benzodioxol-5-yl)-4-chloro-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline
SMILESCn1cc(-c2ccc3nnc(Sc4ccc5ncc(-c6ccc7c(c6)OCO7)c(Cl)c5c4)n3c2)cn1
InChIInChI=1S/C26H17ClN6O2S/c1-32-12-17(10-29-32)16-3-7-24-30-31-26(33(24)13-16)36-18-4-5-21-19(9-18)25(27)20(11-28-21)15-2-6-22-23(8-15)35-14-34-22/h2-13H,14H2,1H3
InChIKeyAQQQXLKUAHTFTR-UHFFFAOYSA-N
XLogP5.88
TPSA79.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.98
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-(1,3-benzodioxol-5-yl)-4-chloro-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-chloro-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-chloro-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline (CID 118935126) is 3-(1,3-benzodioxol-5-yl)-4-chloro-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-4-chloro-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-4-chloro-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline is Cn1cc(-c2ccc3nnc(Sc4ccc5ncc(-c6ccc7c(c6)OCO7)c(Cl)c5c4)n3c2)cn1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4-chloro-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline?
The InChIKey is AQQQXLKUAHTFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClN6O2S/c1-32-12-17(10-29-32)16-3-7-24-30-31-26(33(24)13-16)36-18-4-5-21-19(9-18)25(27)20(11-28-21)15-2-6-22-23(8-15)35-14-34-22/h2-13H,14H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-4-chloro-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline?
3-(1,3-benzodioxol-5-yl)-4-chloro-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline has a molecular weight of 512.98 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-4-chloro-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline is sourced from PubChem (CID 118935126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).