5,9-dimethyl-1-(naphthalen-1-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline

C23H19N3S — CID 21000063

IUPAC5,9-dimethyl-1-(naphthalen-1-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline
SMILESCc1cc2nnc(SCc3cccc4ccccc34)n2c2c(C)cccc12
InChIInChI=1S/C23H19N3S/c1-15-7-5-12-19-16(2)13-21-24-25-23(26(21)22(15)19)27-14-18-10-6-9-17-8-3-4-11-20(17)18/h3-13H,14H2,1-2H3
InChIKeyYHUVFZAEQQYUDI-UHFFFAOYSA-N
MW369.49 g/mol
LogP5.94
Rot. Bonds3

About 5,9-dimethyl-1-(naphthalen-1-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline

5,9-dimethyl-1-(naphthalen-1-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline (PubChem CID 21000063) has the molecular formula C23H19N3S and a molecular weight of 369.49 g/mol. Its IUPAC name is 5,9-dimethyl-1-(naphthalen-1-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline.

Molecular Properties

Compound Name5,9-dimethyl-1-(naphthalen-1-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline
PubChem CID21000063
Molecular FormulaC23H19N3S
Molecular Weight369.49 g/mol
Exact Mass369.13
IUPAC Name5,9-dimethyl-1-(naphthalen-1-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline
SMILESCc1cc2nnc(SCc3cccc4ccccc34)n2c2c(C)cccc12
InChIInChI=1S/C23H19N3S/c1-15-7-5-12-19-16(2)13-21-24-25-23(26(21)22(15)19)27-14-18-10-6-9-17-8-3-4-11-20(17)18/h3-13H,14H2,1-2H3
InChIKeyYHUVFZAEQQYUDI-UHFFFAOYSA-N
XLogP5.94
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.49
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5,9-dimethyl-1-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline
CID 21000072
1-(3,4-dimethylphenyl)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
CID 9125401
2-[3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propyl]isoindole-1,3-dione
CID 22694003
2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-(4-fluorophenyl)ethanone
CID 21000082
1-[2-(4-chlorophenoxy)ethylsulfanyl]-5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinoline
CID 21000054
2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 16876580
2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-morpholin-4-ylethanone
CID 16876564
9-methoxy-5-methyl-1-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline
CID 16876590
2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 16876739
N-(4-chlorophenyl)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 16876575
4-benzyl-3-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 7988898
3-[[2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]benzoic acid
CID 46304029

Frequently Asked Questions

What is the IUPAC name of 5,9-dimethyl-1-(naphthalen-1-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline?
The IUPAC name of 5,9-dimethyl-1-(naphthalen-1-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline (CID 21000063) is 5,9-dimethyl-1-(naphthalen-1-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline.
What is the SMILES notation for 5,9-dimethyl-1-(naphthalen-1-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline?
The canonical SMILES for 5,9-dimethyl-1-(naphthalen-1-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline is Cc1cc2nnc(SCc3cccc4ccccc34)n2c2c(C)cccc12.
What is the InChIKey of 5,9-dimethyl-1-(naphthalen-1-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline?
The InChIKey is YHUVFZAEQQYUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3S/c1-15-7-5-12-19-16(2)13-21-24-25-23(26(21)22(15)19)27-14-18-10-6-9-17-8-3-4-11-20(17)18/h3-13H,14H2,1-2H3.
What are the key properties of 5,9-dimethyl-1-(naphthalen-1-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline?
5,9-dimethyl-1-(naphthalen-1-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline has a molecular weight of 369.49 g/mol, XLogP of 5.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9-dimethyl-1-(naphthalen-1-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline is sourced from PubChem (CID 21000063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).