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

C20H15F3N4O2S — CID 50804884

IUPAC7-(2-methoxyphenyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCOc1ccccc1-n1ccn2c(SCc3cccc(C(F)(F)F)c3)nnc2c1=O
InChIInChI=1S/C20H15F3N4O2S/c1-29-16-8-3-2-7-15(16)26-9-10-27-17(18(26)28)24-25-19(27)30-12-13-5-4-6-14(11-13)20(21,22)23/h2-11H,12H2,1H3
InChIKeyDFVFEVYTNHZPFQ-UHFFFAOYSA-N
MW432.43 g/mol
LogP4.20
Rot. Bonds5

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

7-(2-methoxyphenyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 50804884) has the molecular formula C20H15F3N4O2S and a molecular weight of 432.43 g/mol. Its IUPAC name is 7-(2-methoxyphenyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name7-(2-methoxyphenyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID50804884
Molecular FormulaC20H15F3N4O2S
Molecular Weight432.43 g/mol
Exact Mass432.09
IUPAC Name7-(2-methoxyphenyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCOc1ccccc1-n1ccn2c(SCc3cccc(C(F)(F)F)c3)nnc2c1=O
InChIInChI=1S/C20H15F3N4O2S/c1-29-16-8-3-2-7-15(16)26-9-10-27-17(18(26)28)24-25-19(27)30-12-13-5-4-6-14(11-13)20(21,22)23/h2-11H,12H2,1H3
InChIKeyDFVFEVYTNHZPFQ-UHFFFAOYSA-N
XLogP4.20
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-(2-methoxyphenyl)-3-[(3-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50804885
3-benzylsulfanyl-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 56948219
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50804929
3-benzylsulfanyl-7-naphthalen-1-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 56948708
N-[(4-methoxyphenyl)methyl]-2-[[7-(2-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
CID 50804904
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
7-(3-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50806230
3-[(3-bromophenyl)methylsulfanyl]-7-(3-chloro-2-methylphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 56947976
3-(3,4-dimethoxyphenyl)-4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 19730880
3-benzylsulfanyl-7-(3,4-difluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50806381
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 7-(2-methoxyphenyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of 7-(2-methoxyphenyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 50804884) is 7-(2-methoxyphenyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one.
What is the SMILES notation for 7-(2-methoxyphenyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for 7-(2-methoxyphenyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one is COc1ccccc1-n1ccn2c(SCc3cccc(C(F)(F)F)c3)nnc2c1=O.
What is the InChIKey of 7-(2-methoxyphenyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is DFVFEVYTNHZPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O2S/c1-29-16-8-3-2-7-15(16)26-9-10-27-17(18(26)28)24-25-19(27)30-12-13-5-4-6-14(11-13)20(21,22)23/h2-11H,12H2,1H3.
What are the key properties of 7-(2-methoxyphenyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
7-(2-methoxyphenyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 432.43 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methoxyphenyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 50804884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).