2-methylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

C6H6N4OS — CID 135444259

IUPAC2-methylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCSc1nc2ccnn2c(=O)[nH]1
InChIInChI=1S/C6H6N4OS/c1-12-5-8-4-2-3-7-10(4)6(11)9-5/h2-3H,1H3,(H,8,9,11)
InChIKeyDOBWRWWGRZTEHG-UHFFFAOYSA-N
MW182.21 g/mol
LogP0.14
Rot. Bonds1

About 2-methylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

2-methylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 135444259) has the molecular formula C6H6N4OS and a molecular weight of 182.21 g/mol. Its IUPAC name is 2-methylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name2-methylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID135444259
Molecular FormulaC6H6N4OS
Molecular Weight182.21 g/mol
Exact Mass182.03
IUPAC Name2-methylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCSc1nc2ccnn2c(=O)[nH]1
InChIInChI=1S/C6H6N4OS/c1-12-5-8-4-2-3-7-10(4)6(11)9-5/h2-3H,1H3,(H,8,9,11)
InChIKeyDOBWRWWGRZTEHG-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 2-methylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 2-methylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 135444259) is 2-methylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 2-methylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 2-methylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is CSc1nc2ccnn2c(=O)[nH]1.
What is the InChIKey of 2-methylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is DOBWRWWGRZTEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4OS/c1-12-5-8-4-2-3-7-10(4)6(11)9-5/h2-3H,1H3,(H,8,9,11).
What are the key properties of 2-methylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
2-methylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-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 2-methylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 135444259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).