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

C27H21F3N4OS — CID 56948342

IUPAC3-[[2-(3-methylphenyl)phenyl]methylsulfanyl]-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCc1cccc(-c2ccccc2CSc2nnc3c(=O)n(-c4cccc(C(F)(F)F)c4C)ccn23)c1
InChIInChI=1S/C27H21F3N4OS/c1-17-7-5-9-19(15-17)21-10-4-3-8-20(21)16-36-26-32-31-24-25(35)33(13-14-34(24)26)23-12-6-11-22(18(23)2)27(28,29)30/h3-15H,16H2,1-2H3
InChIKeyFBCYUPVCIRREPA-UHFFFAOYSA-N
MW506.55 g/mol
LogP6.48
Rot. Bonds5

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

3-[[2-(3-methylphenyl)phenyl]methylsulfanyl]-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 56948342) has the molecular formula C27H21F3N4OS and a molecular weight of 506.55 g/mol. Its IUPAC name is 3-[[2-(3-methylphenyl)phenyl]methylsulfanyl]-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name3-[[2-(3-methylphenyl)phenyl]methylsulfanyl]-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID56948342
Molecular FormulaC27H21F3N4OS
Molecular Weight506.55 g/mol
Exact Mass506.14
IUPAC Name3-[[2-(3-methylphenyl)phenyl]methylsulfanyl]-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCc1cccc(-c2ccccc2CSc2nnc3c(=O)n(-c4cccc(C(F)(F)F)c4C)ccn23)c1
InChIInChI=1S/C27H21F3N4OS/c1-17-7-5-9-19(15-17)21-10-4-3-8-20(21)16-36-26-32-31-24-25(35)33(13-14-34(24)26)23-12-6-11-22(18(23)2)27(28,29)30/h3-15H,16H2,1-2H3
InChIKeyFBCYUPVCIRREPA-UHFFFAOYSA-N
XLogP6.48
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.55
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-methylphenyl)phenyl]methylsulfanyl]-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of 3-[[2-(3-methylphenyl)phenyl]methylsulfanyl]-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 56948342) is 3-[[2-(3-methylphenyl)phenyl]methylsulfanyl]-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one.
What is the SMILES notation for 3-[[2-(3-methylphenyl)phenyl]methylsulfanyl]-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for 3-[[2-(3-methylphenyl)phenyl]methylsulfanyl]-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one is Cc1cccc(-c2ccccc2CSc2nnc3c(=O)n(-c4cccc(C(F)(F)F)c4C)ccn23)c1.
What is the InChIKey of 3-[[2-(3-methylphenyl)phenyl]methylsulfanyl]-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is FBCYUPVCIRREPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N4OS/c1-17-7-5-9-19(15-17)21-10-4-3-8-20(21)16-36-26-32-31-24-25(35)33(13-14-34(24)26)23-12-6-11-22(18(23)2)27(28,29)30/h3-15H,16H2,1-2H3.
What are the key properties of 3-[[2-(3-methylphenyl)phenyl]methylsulfanyl]-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
3-[[2-(3-methylphenyl)phenyl]methylsulfanyl]-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 506.55 g/mol, XLogP of 6.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-methylphenyl)phenyl]methylsulfanyl]-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 56948342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).