2-methylsulfanyl-8-(trifluoromethyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

C7H5F3N4OS — CID 137314675

IUPAC2-methylsulfanyl-8-(trifluoromethyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCSc1nc2c(C(F)(F)F)cnn2c(=O)[nH]1
InChIInChI=1S/C7H5F3N4OS/c1-16-5-12-4-3(7(8,9)10)2-11-14(4)6(15)13-5/h2H,1H3,(H,12,13,15)
InChIKeyBHELHOGSSKWBKB-UHFFFAOYSA-N
MW250.21 g/mol
LogP1.16
Rot. Bonds1

About 2-methylsulfanyl-8-(trifluoromethyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

2-methylsulfanyl-8-(trifluoromethyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 137314675) has the molecular formula C7H5F3N4OS and a molecular weight of 250.21 g/mol. Its IUPAC name is 2-methylsulfanyl-8-(trifluoromethyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name2-methylsulfanyl-8-(trifluoromethyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID137314675
Molecular FormulaC7H5F3N4OS
Molecular Weight250.21 g/mol
Exact Mass250.01
IUPAC Name2-methylsulfanyl-8-(trifluoromethyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCSc1nc2c(C(F)(F)F)cnn2c(=O)[nH]1
InChIInChI=1S/C7H5F3N4OS/c1-16-5-12-4-3(7(8,9)10)2-11-14(4)6(15)13-5/h2H,1H3,(H,12,13,15)
InChIKeyBHELHOGSSKWBKB-UHFFFAOYSA-N
XLogP1.16
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-Bromo-2-(methylsulfanyl)pyrazolo(1,5-a)(1,3,5)triazin-4-ol
CID 135455443
2-(Methylthio)pyrazolo[1,5-a][1,3,5]triazin-4(3H)-one
CID 135444259
1-[4-(Aminomethyl)-1-methylpyrazol-5-yl]-3-(2,2,2-trifluoroethyl)urea
CID 116012859
1-(4-Carbamothioyl-1-methylpyrazol-5-yl)-3-(2,2,2-trifluoroethyl)urea
CID 116013035
1-(4-Carbamimidoyl-1-methylpyrazol-5-yl)-3-(2,2,2-trifluoroethyl)urea
CID 136930668
8-Ethyl-2-(methylthio)pyrazolo[1,5-a][1,3,5]triazin-4(1H)-one
CID 135671244
8-Isopropyl-2-(methylthio)pyrazolo[1,5-a][1,3,5]triazin-4-ol
CID 135741969
8-Methylpyrazolo[1,5-A][1,3,5]triazin-4(3H)-one
CID 135741979
2,8-dimethyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136205243
4-Hydroxy-2-(methylthio)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
CID 136269640
4-(dimethylamino)-1-methyl-7H-pyrazolo[5,4-d]pyrimidin-6-one
CID 136593364
2-amino-8-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 137148926

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-8-(trifluoromethyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 2-methylsulfanyl-8-(trifluoromethyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 137314675) is 2-methylsulfanyl-8-(trifluoromethyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 2-methylsulfanyl-8-(trifluoromethyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 2-methylsulfanyl-8-(trifluoromethyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is CSc1nc2c(C(F)(F)F)cnn2c(=O)[nH]1.
What is the InChIKey of 2-methylsulfanyl-8-(trifluoromethyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is BHELHOGSSKWBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N4OS/c1-16-5-12-4-3(7(8,9)10)2-11-14(4)6(15)13-5/h2H,1H3,(H,12,13,15).
What are the key properties of 2-methylsulfanyl-8-(trifluoromethyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
2-methylsulfanyl-8-(trifluoromethyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 250.21 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-8-(trifluoromethyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 137314675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).