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

C27H21F3N4O3S — CID 56947724

IUPAC3-[[2-(4-methylphenyl)phenyl]methylsulfonyl]-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCc1ccc(-c2ccccc2CS(=O)(=O)c2nnc3c(=O)n(-c4cccc(C(F)(F)F)c4C)ccn23)cc1
InChIInChI=1S/C27H21F3N4O3S/c1-17-10-12-19(13-11-17)21-7-4-3-6-20(21)16-38(36,37)26-32-31-24-25(35)33(14-15-34(24)26)23-9-5-8-22(18(23)2)27(28,29)30/h3-15H,16H2,1-2H3
InChIKeyMWSREDKLSVNABR-UHFFFAOYSA-N
MW538.55 g/mol
LogP5.16
Rot. Bonds5

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

3-[[2-(4-methylphenyl)phenyl]methylsulfonyl]-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 56947724) has the molecular formula C27H21F3N4O3S and a molecular weight of 538.55 g/mol. Its IUPAC name is 3-[[2-(4-methylphenyl)phenyl]methylsulfonyl]-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name3-[[2-(4-methylphenyl)phenyl]methylsulfonyl]-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID56947724
Molecular FormulaC27H21F3N4O3S
Molecular Weight538.55 g/mol
Exact Mass538.13
IUPAC Name3-[[2-(4-methylphenyl)phenyl]methylsulfonyl]-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCc1ccc(-c2ccccc2CS(=O)(=O)c2nnc3c(=O)n(-c4cccc(C(F)(F)F)c4C)ccn23)cc1
InChIInChI=1S/C27H21F3N4O3S/c1-17-10-12-19(13-11-17)21-7-4-3-6-20(21)16-38(36,37)26-32-31-24-25(35)33(14-15-34(24)26)23-9-5-8-22(18(23)2)27(28,29)30/h3-15H,16H2,1-2H3
InChIKeyMWSREDKLSVNABR-UHFFFAOYSA-N
XLogP5.16
TPSA86.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.55
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-methylphenyl)phenyl]methylsulfonyl]-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of 3-[[2-(4-methylphenyl)phenyl]methylsulfonyl]-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 56947724) is 3-[[2-(4-methylphenyl)phenyl]methylsulfonyl]-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one.
What is the SMILES notation for 3-[[2-(4-methylphenyl)phenyl]methylsulfonyl]-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for 3-[[2-(4-methylphenyl)phenyl]methylsulfonyl]-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one is Cc1ccc(-c2ccccc2CS(=O)(=O)c2nnc3c(=O)n(-c4cccc(C(F)(F)F)c4C)ccn23)cc1.
What is the InChIKey of 3-[[2-(4-methylphenyl)phenyl]methylsulfonyl]-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is MWSREDKLSVNABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N4O3S/c1-17-10-12-19(13-11-17)21-7-4-3-6-20(21)16-38(36,37)26-32-31-24-25(35)33(14-15-34(24)26)23-9-5-8-22(18(23)2)27(28,29)30/h3-15H,16H2,1-2H3.
What are the key properties of 3-[[2-(4-methylphenyl)phenyl]methylsulfonyl]-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
3-[[2-(4-methylphenyl)phenyl]methylsulfonyl]-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 538.55 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-methylphenyl)phenyl]methylsulfonyl]-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 56947724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).