5-(methoxymethyl)-2-methylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C8H10N4O2S — CID 667126

IUPAC5-(methoxymethyl)-2-methylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCOCc1cc(=O)n2[nH]c(SC)nc2n1
InChIInChI=1S/C8H10N4O2S/c1-14-4-5-3-6(13)12-7(9-5)10-8(11-12)15-2/h3H,4H2,1-2H3,(H,9,10,11)
InChIKeyRPBFLAFNHPCVKR-UHFFFAOYSA-N
MW226.26 g/mol
LogP0.29
Rot. Bonds3

About 5-(methoxymethyl)-2-methylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-(methoxymethyl)-2-methylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 667126) has the molecular formula C8H10N4O2S and a molecular weight of 226.26 g/mol. Its IUPAC name is 5-(methoxymethyl)-2-methylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(methoxymethyl)-2-methylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID667126
Molecular FormulaC8H10N4O2S
Molecular Weight226.26 g/mol
Exact Mass226.05
IUPAC Name5-(methoxymethyl)-2-methylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCOCc1cc(=O)n2[nH]c(SC)nc2n1
InChIInChI=1S/C8H10N4O2S/c1-14-4-5-3-6(13)12-7(9-5)10-8(11-12)15-2/h3H,4H2,1-2H3,(H,9,10,11)
InChIKeyRPBFLAFNHPCVKR-UHFFFAOYSA-N
XLogP0.29
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(methoxymethyl)-2-methylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(methoxymethyl)-2-methylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 667126) is 5-(methoxymethyl)-2-methylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(methoxymethyl)-2-methylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(methoxymethyl)-2-methylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is COCc1cc(=O)n2[nH]c(SC)nc2n1.
What is the InChIKey of 5-(methoxymethyl)-2-methylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is RPBFLAFNHPCVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O2S/c1-14-4-5-3-6(13)12-7(9-5)10-8(11-12)15-2/h3H,4H2,1-2H3,(H,9,10,11).
What are the key properties of 5-(methoxymethyl)-2-methylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-(methoxymethyl)-2-methylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 226.26 g/mol, XLogP of 0.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxymethyl)-2-methylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 667126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).