5-methyl-4-[(1-methylpyrazol-4-yl)methyl]-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C12H14N6OS — CID 118594836

IUPAC5-methyl-4-[(1-methylpyrazol-4-yl)methyl]-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCSc1nc2n(Cc3cnn(C)c3)c(C)cc(=O)n2n1
InChIInChI=1S/C12H14N6OS/c1-8-4-10(19)18-12(14-11(15-18)20-3)17(8)7-9-5-13-16(2)6-9/h4-6H,7H2,1-3H3
InChIKeyGKZHQUMGTCRCQN-UHFFFAOYSA-N
MW290.35 g/mol
LogP0.70
Rot. Bonds3

About 5-methyl-4-[(1-methylpyrazol-4-yl)methyl]-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-methyl-4-[(1-methylpyrazol-4-yl)methyl]-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 118594836) has the molecular formula C12H14N6OS and a molecular weight of 290.35 g/mol. Its IUPAC name is 5-methyl-4-[(1-methylpyrazol-4-yl)methyl]-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-methyl-4-[(1-methylpyrazol-4-yl)methyl]-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID118594836
Molecular FormulaC12H14N6OS
Molecular Weight290.35 g/mol
Exact Mass290.09
IUPAC Name5-methyl-4-[(1-methylpyrazol-4-yl)methyl]-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCSc1nc2n(Cc3cnn(C)c3)c(C)cc(=O)n2n1
InChIInChI=1S/C12H14N6OS/c1-8-4-10(19)18-12(14-11(15-18)20-3)17(8)7-9-5-13-16(2)6-9/h4-6H,7H2,1-3H3
InChIKeyGKZHQUMGTCRCQN-UHFFFAOYSA-N
XLogP0.70
TPSA70.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(1-methylpyrazol-4-yl)methyl]-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-methyl-4-[(1-methylpyrazol-4-yl)methyl]-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 118594836) is 5-methyl-4-[(1-methylpyrazol-4-yl)methyl]-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-methyl-4-[(1-methylpyrazol-4-yl)methyl]-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-methyl-4-[(1-methylpyrazol-4-yl)methyl]-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CSc1nc2n(Cc3cnn(C)c3)c(C)cc(=O)n2n1.
What is the InChIKey of 5-methyl-4-[(1-methylpyrazol-4-yl)methyl]-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is GKZHQUMGTCRCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6OS/c1-8-4-10(19)18-12(14-11(15-18)20-3)17(8)7-9-5-13-16(2)6-9/h4-6H,7H2,1-3H3.
What are the key properties of 5-methyl-4-[(1-methylpyrazol-4-yl)methyl]-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-methyl-4-[(1-methylpyrazol-4-yl)methyl]-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 290.35 g/mol, XLogP of 0.70, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(1-methylpyrazol-4-yl)methyl]-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 118594836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).