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

C20H15ClN6S — CID 137395703

IUPAC4-chloro-3-methyl-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline
SMILESCc1cnc2ccc(Sc3nnc4ccc(-c5cnn(C)c5)cn34)cc2c1Cl
InChIInChI=1S/C20H15ClN6S/c1-12-8-22-17-5-4-15(7-16(17)19(12)21)28-20-25-24-18-6-3-13(11-27(18)20)14-9-23-26(2)10-14/h3-11H,1-2H3
InChIKeyGTUUZAINPXSZKC-UHFFFAOYSA-N
MW406.90 g/mol
LogP4.79
Rot. Bonds3

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

4-chloro-3-methyl-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline (PubChem CID 137395703) has the molecular formula C20H15ClN6S and a molecular weight of 406.90 g/mol. Its IUPAC name is 4-chloro-3-methyl-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline.

Molecular Properties

Compound Name4-chloro-3-methyl-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline
PubChem CID137395703
Molecular FormulaC20H15ClN6S
Molecular Weight406.90 g/mol
Exact Mass406.08
IUPAC Name4-chloro-3-methyl-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline
SMILESCc1cnc2ccc(Sc3nnc4ccc(-c5cnn(C)c5)cn34)cc2c1Cl
InChIInChI=1S/C20H15ClN6S/c1-12-8-22-17-5-4-15(7-16(17)19(12)21)28-20-25-24-18-6-3-13(11-27(18)20)14-9-23-26(2)10-14/h3-11H,1-2H3
InChIKeyGTUUZAINPXSZKC-UHFFFAOYSA-N
XLogP4.79
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.90
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methyl-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline?
The IUPAC name of 4-chloro-3-methyl-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline (CID 137395703) is 4-chloro-3-methyl-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline.
What is the SMILES notation for 4-chloro-3-methyl-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline?
The canonical SMILES for 4-chloro-3-methyl-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline is Cc1cnc2ccc(Sc3nnc4ccc(-c5cnn(C)c5)cn34)cc2c1Cl.
What is the InChIKey of 4-chloro-3-methyl-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline?
The InChIKey is GTUUZAINPXSZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN6S/c1-12-8-22-17-5-4-15(7-16(17)19(12)21)28-20-25-24-18-6-3-13(11-27(18)20)14-9-23-26(2)10-14/h3-11H,1-2H3.
What are the key properties of 4-chloro-3-methyl-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline?
4-chloro-3-methyl-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline has a molecular weight of 406.90 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methyl-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline is sourced from PubChem (CID 137395703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).