5,6-dimethyl-3-(naphthalen-1-ylmethylsulfanyl)-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

C18H16N4OS — CID 135732156

IUPAC5,6-dimethyl-3-(naphthalen-1-ylmethylsulfanyl)-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCc1c(C)n2c(SCc3cccc4ccccc34)nnc2[nH]c1=O
InChIInChI=1S/C18H16N4OS/c1-11-12(2)22-17(19-16(11)23)20-21-18(22)24-10-14-8-5-7-13-6-3-4-9-15(13)14/h3-9H,10H2,1-2H3,(H,19,20,23)
InChIKeyLQMSTQMYOZMODR-UHFFFAOYSA-N
MW336.42 g/mol
LogP3.48
Rot. Bonds3

About 5,6-dimethyl-3-(naphthalen-1-ylmethylsulfanyl)-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

5,6-dimethyl-3-(naphthalen-1-ylmethylsulfanyl)-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (PubChem CID 135732156) has the molecular formula C18H16N4OS and a molecular weight of 336.42 g/mol. Its IUPAC name is 5,6-dimethyl-3-(naphthalen-1-ylmethylsulfanyl)-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

Molecular Properties

Compound Name5,6-dimethyl-3-(naphthalen-1-ylmethylsulfanyl)-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
PubChem CID135732156
Molecular FormulaC18H16N4OS
Molecular Weight336.42 g/mol
Exact Mass336.10
IUPAC Name5,6-dimethyl-3-(naphthalen-1-ylmethylsulfanyl)-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCc1c(C)n2c(SCc3cccc4ccccc34)nnc2[nH]c1=O
InChIInChI=1S/C18H16N4OS/c1-11-12(2)22-17(19-16(11)23)20-21-18(22)24-10-14-8-5-7-13-6-3-4-9-15(13)14/h3-9H,10H2,1-2H3,(H,19,20,23)
InChIKeyLQMSTQMYOZMODR-UHFFFAOYSA-N
XLogP3.48
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-(naphthalen-1-ylmethylsulfanyl)-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The IUPAC name of 5,6-dimethyl-3-(naphthalen-1-ylmethylsulfanyl)-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (CID 135732156) is 5,6-dimethyl-3-(naphthalen-1-ylmethylsulfanyl)-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.
What is the SMILES notation for 5,6-dimethyl-3-(naphthalen-1-ylmethylsulfanyl)-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The canonical SMILES for 5,6-dimethyl-3-(naphthalen-1-ylmethylsulfanyl)-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is Cc1c(C)n2c(SCc3cccc4ccccc34)nnc2[nH]c1=O.
What is the InChIKey of 5,6-dimethyl-3-(naphthalen-1-ylmethylsulfanyl)-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The InChIKey is LQMSTQMYOZMODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS/c1-11-12(2)22-17(19-16(11)23)20-21-18(22)24-10-14-8-5-7-13-6-3-4-9-15(13)14/h3-9H,10H2,1-2H3,(H,19,20,23).
What are the key properties of 5,6-dimethyl-3-(naphthalen-1-ylmethylsulfanyl)-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
5,6-dimethyl-3-(naphthalen-1-ylmethylsulfanyl)-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one has a molecular weight of 336.42 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-(naphthalen-1-ylmethylsulfanyl)-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is sourced from PubChem (CID 135732156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).