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

C18H12F2N4OS — CID 50806381

IUPAC3-benzylsulfanyl-7-(3,4-difluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESO=c1c2nnc(SCc3ccccc3)n2ccn1-c1ccc(F)c(F)c1
InChIInChI=1S/C18H12F2N4OS/c19-14-7-6-13(10-15(14)20)23-8-9-24-16(17(23)25)21-22-18(24)26-11-12-4-2-1-3-5-12/h1-10H,11H2
InChIKeyUJLLZNBFDVXONB-UHFFFAOYSA-N
MW370.38 g/mol
LogP3.45
Rot. Bonds4

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

3-benzylsulfanyl-7-(3,4-difluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 50806381) has the molecular formula C18H12F2N4OS and a molecular weight of 370.38 g/mol. Its IUPAC name is 3-benzylsulfanyl-7-(3,4-difluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name3-benzylsulfanyl-7-(3,4-difluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID50806381
Molecular FormulaC18H12F2N4OS
Molecular Weight370.38 g/mol
Exact Mass370.07
IUPAC Name3-benzylsulfanyl-7-(3,4-difluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESO=c1c2nnc(SCc3ccccc3)n2ccn1-c1ccc(F)c(F)c1
InChIInChI=1S/C18H12F2N4OS/c19-14-7-6-13(10-15(14)20)23-8-9-24-16(17(23)25)21-22-18(24)26-11-12-4-2-1-3-5-12/h1-10H,11H2
InChIKeyUJLLZNBFDVXONB-UHFFFAOYSA-N
XLogP3.45
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-7-(3,4-difluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of 3-benzylsulfanyl-7-(3,4-difluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 50806381) is 3-benzylsulfanyl-7-(3,4-difluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one.
What is the SMILES notation for 3-benzylsulfanyl-7-(3,4-difluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for 3-benzylsulfanyl-7-(3,4-difluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one is O=c1c2nnc(SCc3ccccc3)n2ccn1-c1ccc(F)c(F)c1.
What is the InChIKey of 3-benzylsulfanyl-7-(3,4-difluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is UJLLZNBFDVXONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N4OS/c19-14-7-6-13(10-15(14)20)23-8-9-24-16(17(23)25)21-22-18(24)26-11-12-4-2-1-3-5-12/h1-10H,11H2.
What are the key properties of 3-benzylsulfanyl-7-(3,4-difluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
3-benzylsulfanyl-7-(3,4-difluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 370.38 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-7-(3,4-difluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 50806381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).