5-methyl-3-[(4-methylphenyl)methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

C14H14N4OS — CID 135436964

IUPAC5-methyl-3-[(4-methylphenyl)methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCc1ccc(CSc2nnc3[nH]c(=O)cc(C)n23)cc1
InChIInChI=1S/C14H14N4OS/c1-9-3-5-11(6-4-9)8-20-14-17-16-13-15-12(19)7-10(2)18(13)14/h3-7H,8H2,1-2H3,(H,15,16,19)
InChIKeyJKEYHOMUDGUPGY-UHFFFAOYSA-N
MW286.36 g/mol
LogP2.33
Rot. Bonds3

About 5-methyl-3-[(4-methylphenyl)methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

5-methyl-3-[(4-methylphenyl)methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (PubChem CID 135436964) has the molecular formula C14H14N4OS and a molecular weight of 286.36 g/mol. Its IUPAC name is 5-methyl-3-[(4-methylphenyl)methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-methyl-3-[(4-methylphenyl)methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
PubChem CID135436964
Molecular FormulaC14H14N4OS
Molecular Weight286.36 g/mol
Exact Mass286.09
IUPAC Name5-methyl-3-[(4-methylphenyl)methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCc1ccc(CSc2nnc3[nH]c(=O)cc(C)n23)cc1
InChIInChI=1S/C14H14N4OS/c1-9-3-5-11(6-4-9)8-20-14-17-16-13-15-12(19)7-10(2)18(13)14/h3-7H,8H2,1-2H3,(H,15,16,19)
InChIKeyJKEYHOMUDGUPGY-UHFFFAOYSA-N
XLogP2.33
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[(4-methylphenyl)methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The IUPAC name of 5-methyl-3-[(4-methylphenyl)methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (CID 135436964) is 5-methyl-3-[(4-methylphenyl)methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.
What is the SMILES notation for 5-methyl-3-[(4-methylphenyl)methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The canonical SMILES for 5-methyl-3-[(4-methylphenyl)methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is Cc1ccc(CSc2nnc3[nH]c(=O)cc(C)n23)cc1.
What is the InChIKey of 5-methyl-3-[(4-methylphenyl)methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The InChIKey is JKEYHOMUDGUPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4OS/c1-9-3-5-11(6-4-9)8-20-14-17-16-13-15-12(19)7-10(2)18(13)14/h3-7H,8H2,1-2H3,(H,15,16,19).
What are the key properties of 5-methyl-3-[(4-methylphenyl)methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
5-methyl-3-[(4-methylphenyl)methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one has a molecular weight of 286.36 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[(4-methylphenyl)methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is sourced from PubChem (CID 135436964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).