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

C19H14BrFN4OS — CID 136949773

IUPAC8-(4-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCc1nn2c(=O)[nH]c(SCc3cccc(F)c3)nc2c1-c1ccc(Br)cc1
InChIInChI=1S/C19H14BrFN4OS/c1-11-16(13-5-7-14(20)8-6-13)17-22-18(23-19(26)25(17)24-11)27-10-12-3-2-4-15(21)9-12/h2-9H,10H2,1H3,(H,22,23,26)
InChIKeyASFMTJLBQBMRLK-UHFFFAOYSA-N
MW445.32 g/mol
LogP4.59
Rot. Bonds4

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

8-(4-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 136949773) has the molecular formula C19H14BrFN4OS and a molecular weight of 445.32 g/mol. Its IUPAC name is 8-(4-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name8-(4-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID136949773
Molecular FormulaC19H14BrFN4OS
Molecular Weight445.32 g/mol
Exact Mass444.01
IUPAC Name8-(4-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCc1nn2c(=O)[nH]c(SCc3cccc(F)c3)nc2c1-c1ccc(Br)cc1
InChIInChI=1S/C19H14BrFN4OS/c1-11-16(13-5-7-14(20)8-6-13)17-22-18(23-19(26)25(17)24-11)27-10-12-3-2-4-15(21)9-12/h2-9H,10H2,1H3,(H,22,23,26)
InChIKeyASFMTJLBQBMRLK-UHFFFAOYSA-N
XLogP4.59
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.32
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949687
2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949713
8-(4-chlorophenyl)-7-methyl-2-(pyridin-3-ylmethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949765
2-[(4-chlorophenyl)methylsulfanyl]-7-methyl-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949680
8-(4-fluorophenyl)-7-methyl-2-(1,3-oxazol-5-ylmethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 174289266
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-chlorophenyl)-7-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949761
7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949681
2-[(2,2-difluorocyclopropyl)methylsulfanyl]-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171807112
2-[(2,4-dichlorophenyl)methylsulfanyl]-7-methyl-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949694
8-(4-chlorophenyl)-7-methyl-2-(1-phenylethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949750

Frequently Asked Questions

What is the IUPAC name of 8-(4-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 8-(4-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 136949773) is 8-(4-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 8-(4-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 8-(4-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is Cc1nn2c(=O)[nH]c(SCc3cccc(F)c3)nc2c1-c1ccc(Br)cc1.
What is the InChIKey of 8-(4-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is ASFMTJLBQBMRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrFN4OS/c1-11-16(13-5-7-14(20)8-6-13)17-22-18(23-19(26)25(17)24-11)27-10-12-3-2-4-15(21)9-12/h2-9H,10H2,1H3,(H,22,23,26).
What are the key properties of 8-(4-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
8-(4-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 445.32 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 136949773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).