2-[(2,2-difluorocyclopropyl)methylsulfanyl]-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

C16H13F3N4OS — CID 171807112

IUPAC2-[(2,2-difluorocyclopropyl)methylsulfanyl]-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCc1nn2c(=O)[nH]c(SCC3CC3(F)F)nc2c1-c1ccc(F)cc1
InChIInChI=1S/C16H13F3N4OS/c1-8-12(9-2-4-11(17)5-3-9)13-20-14(21-15(24)23(13)22-8)25-7-10-6-16(10,18)19/h2-5,10H,6-7H2,1H3,(H,20,21,24)
InChIKeyVMDNERJSUCMNPR-UHFFFAOYSA-N
MW366.37 g/mol
LogP3.28
Rot. Bonds4

About 2-[(2,2-difluorocyclopropyl)methylsulfanyl]-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

2-[(2,2-difluorocyclopropyl)methylsulfanyl]-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 171807112) has the molecular formula C16H13F3N4OS and a molecular weight of 366.37 g/mol. Its IUPAC name is 2-[(2,2-difluorocyclopropyl)methylsulfanyl]-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name2-[(2,2-difluorocyclopropyl)methylsulfanyl]-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID171807112
Molecular FormulaC16H13F3N4OS
Molecular Weight366.37 g/mol
Exact Mass366.08
IUPAC Name2-[(2,2-difluorocyclopropyl)methylsulfanyl]-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCc1nn2c(=O)[nH]c(SCC3CC3(F)F)nc2c1-c1ccc(F)cc1
InChIInChI=1S/C16H13F3N4OS/c1-8-12(9-2-4-11(17)5-3-9)13-20-14(21-15(24)23(13)22-8)25-7-10-6-16(10,18)19/h2-5,10H,6-7H2,1H3,(H,20,21,24)
InChIKeyVMDNERJSUCMNPR-UHFFFAOYSA-N
XLogP3.28
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
8-(4-fluorophenyl)-7-methyl-2-(1,3-oxazol-5-ylmethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 174289266
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)-2-[(3-fluorophenyl)methylsulfanyl]-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949773
7-cyclopropyl-8-(4-fluorophenyl)-2-(2,2,2-trifluoroethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806639
8-(4-chlorophenyl)-7-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949761
difluoromethane;2-(2-fluoroethoxy)-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171807089
2-[(4-chlorophenyl)methylsulfanyl]-7-methyl-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949680
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-fluorophenyl)-7-(oxan-2-yl)-2-(2,3,3-trifluoroprop-2-enylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806720
8-(4-chlorophenyl)-7-methyl-2-(pyridin-3-ylmethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949765
8-(4-fluorophenyl)-7-(oxan-3-yl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806636

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-difluorocyclopropyl)methylsulfanyl]-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 2-[(2,2-difluorocyclopropyl)methylsulfanyl]-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 171807112) is 2-[(2,2-difluorocyclopropyl)methylsulfanyl]-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 2-[(2,2-difluorocyclopropyl)methylsulfanyl]-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 2-[(2,2-difluorocyclopropyl)methylsulfanyl]-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is Cc1nn2c(=O)[nH]c(SCC3CC3(F)F)nc2c1-c1ccc(F)cc1.
What is the InChIKey of 2-[(2,2-difluorocyclopropyl)methylsulfanyl]-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is VMDNERJSUCMNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4OS/c1-8-12(9-2-4-11(17)5-3-9)13-20-14(21-15(24)23(13)22-8)25-7-10-6-16(10,18)19/h2-5,10H,6-7H2,1H3,(H,20,21,24).
What are the key properties of 2-[(2,2-difluorocyclopropyl)methylsulfanyl]-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
2-[(2,2-difluorocyclopropyl)methylsulfanyl]-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 366.37 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-difluorocyclopropyl)methylsulfanyl]-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 171807112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).