8-methoxy-4-methyl-1-(pyridin-3-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline

C18H16N4OS — CID 859763

IUPAC8-methoxy-4-methyl-1-(pyridin-3-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline
SMILESCOc1ccc2cc(C)c3nnc(SCc4cccnc4)n3c2c1
InChIInChI=1S/C18H16N4OS/c1-12-8-14-5-6-15(23-2)9-16(14)22-17(12)20-21-18(22)24-11-13-4-3-7-19-10-13/h3-10H,11H2,1-2H3
InChIKeyOHCBWPYVKQRQFB-UHFFFAOYSA-N
MW336.42 g/mol
LogP3.89
Rot. Bonds4

About 8-methoxy-4-methyl-1-(pyridin-3-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline

8-methoxy-4-methyl-1-(pyridin-3-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline (PubChem CID 859763) has the molecular formula C18H16N4OS and a molecular weight of 336.42 g/mol. Its IUPAC name is 8-methoxy-4-methyl-1-(pyridin-3-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline.

Molecular Properties

Compound Name8-methoxy-4-methyl-1-(pyridin-3-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline
PubChem CID859763
Molecular FormulaC18H16N4OS
Molecular Weight336.42 g/mol
Exact Mass336.10
IUPAC Name8-methoxy-4-methyl-1-(pyridin-3-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline
SMILESCOc1ccc2cc(C)c3nnc(SCc4cccnc4)n3c2c1
InChIInChI=1S/C18H16N4OS/c1-12-8-14-5-6-15(23-2)9-16(14)22-17(12)20-21-18(22)24-11-13-4-3-7-19-10-13/h3-10H,11H2,1-2H3
InChIKeyOHCBWPYVKQRQFB-UHFFFAOYSA-N
XLogP3.89
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-4-methyl-1-(pyridin-3-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline?
The IUPAC name of 8-methoxy-4-methyl-1-(pyridin-3-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline (CID 859763) is 8-methoxy-4-methyl-1-(pyridin-3-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline.
What is the SMILES notation for 8-methoxy-4-methyl-1-(pyridin-3-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline?
The canonical SMILES for 8-methoxy-4-methyl-1-(pyridin-3-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline is COc1ccc2cc(C)c3nnc(SCc4cccnc4)n3c2c1.
What is the InChIKey of 8-methoxy-4-methyl-1-(pyridin-3-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline?
The InChIKey is OHCBWPYVKQRQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS/c1-12-8-14-5-6-15(23-2)9-16(14)22-17(12)20-21-18(22)24-11-13-4-3-7-19-10-13/h3-10H,11H2,1-2H3.
What are the key properties of 8-methoxy-4-methyl-1-(pyridin-3-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline?
8-methoxy-4-methyl-1-(pyridin-3-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline has a molecular weight of 336.42 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-4-methyl-1-(pyridin-3-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline is sourced from PubChem (CID 859763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).