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

C14H14N4OS — CID 135436962

IUPAC5-methyl-3-[(2-methylphenyl)methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCc1ccccc1CSc1nnc2[nH]c(=O)cc(C)n12
InChIInChI=1S/C14H14N4OS/c1-9-5-3-4-6-11(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)
InChIKeyZQNHXOSINMUMSI-UHFFFAOYSA-N
MW286.36 g/mol
LogP2.33
Rot. Bonds3

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

5-methyl-3-[(2-methylphenyl)methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (PubChem CID 135436962) has the molecular formula C14H14N4OS and a molecular weight of 286.36 g/mol. Its IUPAC name is 5-methyl-3-[(2-methylphenyl)methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-methyl-3-[(2-methylphenyl)methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
PubChem CID135436962
Molecular FormulaC14H14N4OS
Molecular Weight286.36 g/mol
Exact Mass286.09
IUPAC Name5-methyl-3-[(2-methylphenyl)methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCc1ccccc1CSc1nnc2[nH]c(=O)cc(C)n12
InChIInChI=1S/C14H14N4OS/c1-9-5-3-4-6-11(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)
InChIKeyZQNHXOSINMUMSI-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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Related Compounds

4-{[(5-Amino-7-hydroxy[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]methyl}benzonitrile
CID 135460567
3-[(4-chlorobenzyl)thio]-5-methyl[1,2,4]triazolo[4,3-a]pyrimidin-7(8H)-one
CID 135436974
5-methyl-3-((4-(trifluoromethyl)benzyl)thio)-[1,2,4]triazolo[4,3-a]pyrimidin-7(8H)-one
CID 135436966
3-((3-fluorobenzyl)thio)-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7(8H)-one
CID 135436960
3-((4-fluorobenzyl)thio)-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7(8H)-one
CID 135436961
3-(benzylthio)-5-phenyl-[1,2,4]triazolo[4,3-a]pyrimidin-7(8H)-one
CID 135436983
3-((3-methylbenzyl)thio)-5-phenyl-[1,2,4]triazolo[4,3-a]pyrimidin-7(8H)-one
CID 135436985
5-methyl-3-((4-methylbenzyl)thio)-[1,2,4]triazolo[4,3-a]pyrimidin-7(8H)-one
CID 135436964
3-((2-fluorobenzyl)thio)-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7(8H)-one
CID 135436967
3-{[(2-Chloro-6-fluorophenyl)methyl]sulfanyl}-5-methyl-7H,8H-[1,2,4]triazolo[4,3-A]pyrimidin-7-one
CID 135436975
3-((4-fluorobenzyl)thio)-5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7(8H)-one
CID 135732086
3-((2-chloro-6-fluorobenzyl)thio)-5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7(8H)-one
CID 135732089

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[(2-methylphenyl)methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The IUPAC name of 5-methyl-3-[(2-methylphenyl)methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (CID 135436962) is 5-methyl-3-[(2-methylphenyl)methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.
What is the SMILES notation for 5-methyl-3-[(2-methylphenyl)methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The canonical SMILES for 5-methyl-3-[(2-methylphenyl)methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is Cc1ccccc1CSc1nnc2[nH]c(=O)cc(C)n12.
What is the InChIKey of 5-methyl-3-[(2-methylphenyl)methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The InChIKey is ZQNHXOSINMUMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4OS/c1-9-5-3-4-6-11(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-[(2-methylphenyl)methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
5-methyl-3-[(2-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-[(2-methylphenyl)methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is sourced from PubChem (CID 135436962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).