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

C20H14BrF3N4OS — CID 136949785

IUPAC8-(4-bromophenyl)-7-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCc1nn2c(=O)[nH]c(SCc3cccc(C(F)(F)F)c3)nc2c1-c1ccc(Br)cc1
InChIInChI=1S/C20H14BrF3N4OS/c1-11-16(13-5-7-15(21)8-6-13)17-25-18(26-19(29)28(17)27-11)30-10-12-3-2-4-14(9-12)20(22,23)24/h2-9H,10H2,1H3,(H,25,26,29)
InChIKeyNFAPJBKWLPDORM-UHFFFAOYSA-N
MW495.32 g/mol
LogP5.47
Rot. Bonds4

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

8-(4-bromophenyl)-7-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 136949785) has the molecular formula C20H14BrF3N4OS and a molecular weight of 495.32 g/mol. Its IUPAC name is 8-(4-bromophenyl)-7-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name8-(4-bromophenyl)-7-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID136949785
Molecular FormulaC20H14BrF3N4OS
Molecular Weight495.32 g/mol
Exact Mass494.00
IUPAC Name8-(4-bromophenyl)-7-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCc1nn2c(=O)[nH]c(SCc3cccc(C(F)(F)F)c3)nc2c1-c1ccc(Br)cc1
InChIInChI=1S/C20H14BrF3N4OS/c1-11-16(13-5-7-15(21)8-6-13)17-25-18(26-19(29)28(17)27-11)30-10-12-3-2-4-14(9-12)20(22,23)24/h2-9H,10H2,1H3,(H,25,26,29)
InChIKeyNFAPJBKWLPDORM-UHFFFAOYSA-N
XLogP5.47
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.32
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-methyl-8-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949687
8-(4-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949773
8-(4-chlorophenyl)-7-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949761
8-(4-chlorophenyl)-7-methyl-2-(pyridin-3-ylmethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949765
2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949713
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-[(2,4-dichlorophenyl)methylsulfanyl]-7-methyl-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949694
2-[(3-chlorophenyl)methylsulfanyl]-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949597
1-(3-chlorophenyl)-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637443
[(Z)-3-imino-4-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]but-1-enyl]-methylazanium
CID 171806695
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
7-chloro-2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine
CID 45496355

Frequently Asked Questions

What is the IUPAC name of 8-(4-bromophenyl)-7-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 8-(4-bromophenyl)-7-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 136949785) is 8-(4-bromophenyl)-7-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 8-(4-bromophenyl)-7-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 8-(4-bromophenyl)-7-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is Cc1nn2c(=O)[nH]c(SCc3cccc(C(F)(F)F)c3)nc2c1-c1ccc(Br)cc1.
What is the InChIKey of 8-(4-bromophenyl)-7-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is NFAPJBKWLPDORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrF3N4OS/c1-11-16(13-5-7-15(21)8-6-13)17-25-18(26-19(29)28(17)27-11)30-10-12-3-2-4-14(9-12)20(22,23)24/h2-9H,10H2,1H3,(H,25,26,29).
What are the key properties of 8-(4-bromophenyl)-7-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
8-(4-bromophenyl)-7-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 495.32 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-bromophenyl)-7-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 136949785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).