3-benzylsulfanyl-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one

C20H15F3N4OS — CID 56948219

IUPAC3-benzylsulfanyl-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCc1c(-n2ccn3c(SCc4ccccc4)nnc3c2=O)cccc1C(F)(F)F
InChIInChI=1S/C20H15F3N4OS/c1-13-15(20(21,22)23)8-5-9-16(13)26-10-11-27-17(18(26)28)24-25-19(27)29-12-14-6-3-2-4-7-14/h2-11H,12H2,1H3
InChIKeyUOQXYUWSPVRJTD-UHFFFAOYSA-N
MW416.43 g/mol
LogP4.50
Rot. Bonds4

About 3-benzylsulfanyl-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one

3-benzylsulfanyl-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 56948219) has the molecular formula C20H15F3N4OS and a molecular weight of 416.43 g/mol. Its IUPAC name is 3-benzylsulfanyl-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name3-benzylsulfanyl-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID56948219
Molecular FormulaC20H15F3N4OS
Molecular Weight416.43 g/mol
Exact Mass416.09
IUPAC Name3-benzylsulfanyl-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCc1c(-n2ccn3c(SCc4ccccc4)nnc3c2=O)cccc1C(F)(F)F
InChIInChI=1S/C20H15F3N4OS/c1-13-15(20(21,22)23)8-5-9-16(13)26-10-11-27-17(18(26)28)24-25-19(27)29-12-14-6-3-2-4-7-14/h2-11H,12H2,1H3
InChIKeyUOQXYUWSPVRJTD-UHFFFAOYSA-N
XLogP4.50
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(9H-fluoren-4-ylmethylsulfanyl)-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 56948222
7-(3-chloro-2-methylphenyl)-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 66824576
3-[[2-(3-methylphenyl)phenyl]methylsulfanyl]-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 56948342
3-benzylsulfanyl-7-naphthalen-1-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 56948708
7-(2-methoxyphenyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50804884
7-(3-chloro-2-methylphenyl)-3-[(3,5-dichlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 66826387
3-[(3-bromophenyl)methylsulfanyl]-7-(3-chloro-2-methylphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 56947976
7-(3-chloro-2-methylphenyl)-3-[(2-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one;methane
CID 159732995
7-(2-methoxyphenyl)-3-[(3-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50804885
3-benzylsulfanyl-7-(3,4-difluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50806381
7-(3-chloro-2-methylphenyl)-3-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 56948223
7-(5-chloro-2-methylphenyl)-3-[(3-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50806516

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of 3-benzylsulfanyl-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 56948219) is 3-benzylsulfanyl-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one.
What is the SMILES notation for 3-benzylsulfanyl-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for 3-benzylsulfanyl-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one is Cc1c(-n2ccn3c(SCc4ccccc4)nnc3c2=O)cccc1C(F)(F)F.
What is the InChIKey of 3-benzylsulfanyl-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is UOQXYUWSPVRJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4OS/c1-13-15(20(21,22)23)8-5-9-16(13)26-10-11-27-17(18(26)28)24-25-19(27)29-12-14-6-3-2-4-7-14/h2-11H,12H2,1H3.
What are the key properties of 3-benzylsulfanyl-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
3-benzylsulfanyl-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 416.43 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 56948219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).