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

C6H6N4OS — CID 154154127

IUPAC5-methylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCSc1cc(=O)n2[nH]cnc2n1
InChIInChI=1S/C6H6N4OS/c1-12-4-2-5(11)10-6(9-4)7-3-8-10/h2-3H,1H3,(H,7,8,9)
InChIKeyXVCMCFRXHAFVSS-UHFFFAOYSA-N
MW182.21 g/mol
LogP0.14
Rot. Bonds1

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

5-methylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 154154127) has the molecular formula C6H6N4OS and a molecular weight of 182.21 g/mol. Its IUPAC name is 5-methylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-methylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID154154127
Molecular FormulaC6H6N4OS
Molecular Weight182.21 g/mol
Exact Mass182.03
IUPAC Name5-methylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCSc1cc(=O)n2[nH]cnc2n1
InChIInChI=1S/C6H6N4OS/c1-12-4-2-5(11)10-6(9-4)7-3-8-10/h2-3H,1H3,(H,7,8,9)
InChIKeyXVCMCFRXHAFVSS-UHFFFAOYSA-N
XLogP0.14
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.21
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-methylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 154154127) is 5-methylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-methylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-methylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CSc1cc(=O)n2[nH]cnc2n1.
What is the InChIKey of 5-methylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is XVCMCFRXHAFVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4OS/c1-12-4-2-5(11)10-6(9-4)7-3-8-10/h2-3H,1H3,(H,7,8,9).
What are the key properties of 5-methylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-methylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 182.21 g/mol, XLogP of 0.14, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 154154127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).