7-methyl-8-piperidin-1-yl-2-(2,2,2-trifluoroethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

C13H16F3N5OS — CID 171806933

IUPAC7-methyl-8-piperidin-1-yl-2-(2,2,2-trifluoroethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCc1nn2c(=O)[nH]c(SCC(F)(F)F)nc2c1N1CCCCC1
InChIInChI=1S/C13H16F3N5OS/c1-8-9(20-5-3-2-4-6-20)10-17-11(23-7-13(14,15)16)18-12(22)21(10)19-8/h2-7H2,1H3,(H,17,18,22)
InChIKeyKJTARWAJRDPOPY-UHFFFAOYSA-N
MW347.37 g/mol
LogP2.37
Rot. Bonds3

About 7-methyl-8-piperidin-1-yl-2-(2,2,2-trifluoroethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

7-methyl-8-piperidin-1-yl-2-(2,2,2-trifluoroethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 171806933) has the molecular formula C13H16F3N5OS and a molecular weight of 347.37 g/mol. Its IUPAC name is 7-methyl-8-piperidin-1-yl-2-(2,2,2-trifluoroethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name7-methyl-8-piperidin-1-yl-2-(2,2,2-trifluoroethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID171806933
Molecular FormulaC13H16F3N5OS
Molecular Weight347.37 g/mol
Exact Mass347.10
IUPAC Name7-methyl-8-piperidin-1-yl-2-(2,2,2-trifluoroethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCc1nn2c(=O)[nH]c(SCC(F)(F)F)nc2c1N1CCCCC1
InChIInChI=1S/C13H16F3N5OS/c1-8-9(20-5-3-2-4-6-20)10-17-11(23-7-13(14,15)16)18-12(22)21(10)19-8/h2-7H2,1H3,(H,17,18,22)
InChIKeyKJTARWAJRDPOPY-UHFFFAOYSA-N
XLogP2.37
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-(4-fluorophenyl)-7-methyl-2-(2,2,3,3,3-pentafluoropropylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171807004
7-cyclopropyl-8-(4-fluorophenyl)-2-(2,2,2-trifluoroethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806639
7-methyl-2-prop-2-ynylsulfanyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806950
8-(4-chlorophenyl)-7-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949761
2-[(2,2-difluorocyclopropyl)methylsulfanyl]-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171807112
2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949713
8-(4-bromophenyl)-7-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949785
7-methyl-8-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806825
2-[(4-chlorophenyl)methylsulfanyl]-7-methyl-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949680
8-(4-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949773
8-(4-fluorophenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 135656097
2-[[3-methyl-5-(2,2,2-trifluoroethylsulfanyl)imidazol-4-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 172593246

Frequently Asked Questions

What is the IUPAC name of 7-methyl-8-piperidin-1-yl-2-(2,2,2-trifluoroethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 7-methyl-8-piperidin-1-yl-2-(2,2,2-trifluoroethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 171806933) is 7-methyl-8-piperidin-1-yl-2-(2,2,2-trifluoroethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 7-methyl-8-piperidin-1-yl-2-(2,2,2-trifluoroethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 7-methyl-8-piperidin-1-yl-2-(2,2,2-trifluoroethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is Cc1nn2c(=O)[nH]c(SCC(F)(F)F)nc2c1N1CCCCC1.
What is the InChIKey of 7-methyl-8-piperidin-1-yl-2-(2,2,2-trifluoroethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is KJTARWAJRDPOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N5OS/c1-8-9(20-5-3-2-4-6-20)10-17-11(23-7-13(14,15)16)18-12(22)21(10)19-8/h2-7H2,1H3,(H,17,18,22).
What are the key properties of 7-methyl-8-piperidin-1-yl-2-(2,2,2-trifluoroethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
7-methyl-8-piperidin-1-yl-2-(2,2,2-trifluoroethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 347.37 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-8-piperidin-1-yl-2-(2,2,2-trifluoroethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 171806933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).