2-methylsulfanyl-8-propan-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

C9H12N4OS — CID 135741969

IUPAC2-methylsulfanyl-8-propan-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCSc1nc2c(C(C)C)cnn2c(=O)[nH]1
InChIInChI=1S/C9H12N4OS/c1-5(2)6-4-10-13-7(6)11-8(15-3)12-9(13)14/h4-5H,1-3H3,(H,11,12,14)
InChIKeyMTGOAOABFUSGKF-UHFFFAOYSA-N
MW224.29 g/mol
LogP1.26
Rot. Bonds2

About 2-methylsulfanyl-8-propan-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

2-methylsulfanyl-8-propan-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 135741969) has the molecular formula C9H12N4OS and a molecular weight of 224.29 g/mol. Its IUPAC name is 2-methylsulfanyl-8-propan-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name2-methylsulfanyl-8-propan-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID135741969
Molecular FormulaC9H12N4OS
Molecular Weight224.29 g/mol
Exact Mass224.07
IUPAC Name2-methylsulfanyl-8-propan-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCSc1nc2c(C(C)C)cnn2c(=O)[nH]1
InChIInChI=1S/C9H12N4OS/c1-5(2)6-4-10-13-7(6)11-8(15-3)12-9(13)14/h4-5H,1-3H3,(H,11,12,14)
InChIKeyMTGOAOABFUSGKF-UHFFFAOYSA-N
XLogP1.26
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.29
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-8-propan-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 2-methylsulfanyl-8-propan-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 135741969) is 2-methylsulfanyl-8-propan-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 2-methylsulfanyl-8-propan-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 2-methylsulfanyl-8-propan-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is CSc1nc2c(C(C)C)cnn2c(=O)[nH]1.
What is the InChIKey of 2-methylsulfanyl-8-propan-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is MTGOAOABFUSGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4OS/c1-5(2)6-4-10-13-7(6)11-8(15-3)12-9(13)14/h4-5H,1-3H3,(H,11,12,14).
What are the key properties of 2-methylsulfanyl-8-propan-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
2-methylsulfanyl-8-propan-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 224.29 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-8-propan-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 135741969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).