3-(9H-fluoren-4-ylmethylsulfanyl)-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one

C27H19F3N4OS — CID 56948222

IUPAC3-(9H-fluoren-4-ylmethylsulfanyl)-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCc1c(-n2ccn3c(SCc4cccc5c4-c4ccccc4C5)nnc3c2=O)cccc1C(F)(F)F
InChIInChI=1S/C27H19F3N4OS/c1-16-21(27(28,29)30)10-5-11-22(16)33-12-13-34-24(25(33)35)31-32-26(34)36-15-19-8-4-7-18-14-17-6-2-3-9-20(17)23(18)19/h2-13H,14-15H2,1H3
InChIKeyBEQOSZANBUTJIC-UHFFFAOYSA-N
MW504.54 g/mol
LogP6.07
Rot. Bonds4

About 3-(9H-fluoren-4-ylmethylsulfanyl)-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one

3-(9H-fluoren-4-ylmethylsulfanyl)-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 56948222) has the molecular formula C27H19F3N4OS and a molecular weight of 504.54 g/mol. Its IUPAC name is 3-(9H-fluoren-4-ylmethylsulfanyl)-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name3-(9H-fluoren-4-ylmethylsulfanyl)-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID56948222
Molecular FormulaC27H19F3N4OS
Molecular Weight504.54 g/mol
Exact Mass504.12
IUPAC Name3-(9H-fluoren-4-ylmethylsulfanyl)-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCc1c(-n2ccn3c(SCc4cccc5c4-c4ccccc4C5)nnc3c2=O)cccc1C(F)(F)F
InChIInChI=1S/C27H19F3N4OS/c1-16-21(27(28,29)30)10-5-11-22(16)33-12-13-34-24(25(33)35)31-32-26(34)36-15-19-8-4-7-18-14-17-6-2-3-9-20(17)23(18)19/h2-13H,14-15H2,1H3
InChIKeyBEQOSZANBUTJIC-UHFFFAOYSA-N
XLogP6.07
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.54
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(9H-fluoren-4-ylmethylsulfanyl)-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of 3-(9H-fluoren-4-ylmethylsulfanyl)-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 56948222) is 3-(9H-fluoren-4-ylmethylsulfanyl)-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one.
What is the SMILES notation for 3-(9H-fluoren-4-ylmethylsulfanyl)-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for 3-(9H-fluoren-4-ylmethylsulfanyl)-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one is Cc1c(-n2ccn3c(SCc4cccc5c4-c4ccccc4C5)nnc3c2=O)cccc1C(F)(F)F.
What is the InChIKey of 3-(9H-fluoren-4-ylmethylsulfanyl)-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is BEQOSZANBUTJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3N4OS/c1-16-21(27(28,29)30)10-5-11-22(16)33-12-13-34-24(25(33)35)31-32-26(34)36-15-19-8-4-7-18-14-17-6-2-3-9-20(17)23(18)19/h2-13H,14-15H2,1H3.
What are the key properties of 3-(9H-fluoren-4-ylmethylsulfanyl)-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
3-(9H-fluoren-4-ylmethylsulfanyl)-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 504.54 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9H-fluoren-4-ylmethylsulfanyl)-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 56948222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).