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

C18H12F2N4OS — CID 50804941

IUPAC7-(4-fluorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESO=c1c2nnc(SCc3ccccc3F)n2ccn1-c1ccc(F)cc1
InChIInChI=1S/C18H12F2N4OS/c19-13-5-7-14(8-6-13)23-9-10-24-16(17(23)25)21-22-18(24)26-11-12-3-1-2-4-15(12)20/h1-10H,11H2
InChIKeyJLFNJKGLFWOLFC-UHFFFAOYSA-N
MW370.38 g/mol
LogP3.45
Rot. Bonds4

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

7-(4-fluorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 50804941) has the molecular formula C18H12F2N4OS and a molecular weight of 370.38 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name7-(4-fluorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID50804941
Molecular FormulaC18H12F2N4OS
Molecular Weight370.38 g/mol
Exact Mass370.07
IUPAC Name7-(4-fluorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESO=c1c2nnc(SCc3ccccc3F)n2ccn1-c1ccc(F)cc1
InChIInChI=1S/C18H12F2N4OS/c19-13-5-7-14(8-6-13)23-9-10-24-16(17(23)25)21-22-18(24)26-11-12-3-1-2-4-15(12)20/h1-10H,11H2
InChIKeyJLFNJKGLFWOLFC-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 7-(4-fluorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of 7-(4-fluorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 50804941) is 7-(4-fluorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one.
What is the SMILES notation for 7-(4-fluorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for 7-(4-fluorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one is O=c1c2nnc(SCc3ccccc3F)n2ccn1-c1ccc(F)cc1.
What is the InChIKey of 7-(4-fluorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is JLFNJKGLFWOLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N4OS/c19-13-5-7-14(8-6-13)23-9-10-24-16(17(23)25)21-22-18(24)26-11-12-3-1-2-4-15(12)20/h1-10H,11H2.
What are the key properties of 7-(4-fluorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
7-(4-fluorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-[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 7-(4-fluorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 50804941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).