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

C18H12F2N4OS — CID 22582017

IUPAC7-(3-fluorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESO=c1c2nnc(SCc3ccccc3F)n2ccn1-c1cccc(F)c1
InChIInChI=1S/C18H12F2N4OS/c19-13-5-3-6-14(10-13)23-8-9-24-16(17(23)25)21-22-18(24)26-11-12-4-1-2-7-15(12)20/h1-10H,11H2
InChIKeyCNRCYZMIJZTUGB-UHFFFAOYSA-N
MW370.38 g/mol
LogP3.45
Rot. Bonds4

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

7-(3-fluorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 22582017) has the molecular formula C18H12F2N4OS and a molecular weight of 370.38 g/mol. Its IUPAC name is 7-(3-fluorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name7-(3-fluorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID22582017
Molecular FormulaC18H12F2N4OS
Molecular Weight370.38 g/mol
Exact Mass370.07
IUPAC Name7-(3-fluorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESO=c1c2nnc(SCc3ccccc3F)n2ccn1-c1cccc(F)c1
InChIInChI=1S/C18H12F2N4OS/c19-13-5-3-6-14(10-13)23-8-9-24-16(17(23)25)21-22-18(24)26-11-12-4-1-2-7-15(12)20/h1-10H,11H2
InChIKeyCNRCYZMIJZTUGB-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-(3-fluorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of 7-(3-fluorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 22582017) is 7-(3-fluorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one.
What is the SMILES notation for 7-(3-fluorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for 7-(3-fluorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one is O=c1c2nnc(SCc3ccccc3F)n2ccn1-c1cccc(F)c1.
What is the InChIKey of 7-(3-fluorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is CNRCYZMIJZTUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N4OS/c19-13-5-3-6-14(10-13)23-8-9-24-16(17(23)25)21-22-18(24)26-11-12-4-1-2-7-15(12)20/h1-10H,11H2.
What are the key properties of 7-(3-fluorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
7-(3-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-(3-fluorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 22582017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).