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

C15H13FN4OS — CID 163355218

IUPAC7-(3-fluorophenyl)-3-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESC=C(C)CSc1nnc2c(=O)n(-c3cccc(F)c3)ccn12
InChIInChI=1S/C15H13FN4OS/c1-10(2)9-22-15-18-17-13-14(21)19(6-7-20(13)15)12-5-3-4-11(16)8-12/h3-8H,1,9H2,2H3
InChIKeyFVTVIOXQZJELLM-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.69
Rot. Bonds4

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

7-(3-fluorophenyl)-3-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 163355218) has the molecular formula C15H13FN4OS and a molecular weight of 316.36 g/mol. Its IUPAC name is 7-(3-fluorophenyl)-3-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name7-(3-fluorophenyl)-3-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID163355218
Molecular FormulaC15H13FN4OS
Molecular Weight316.36 g/mol
Exact Mass316.08
IUPAC Name7-(3-fluorophenyl)-3-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESC=C(C)CSc1nnc2c(=O)n(-c3cccc(F)c3)ccn12
InChIInChI=1S/C15H13FN4OS/c1-10(2)9-22-15-18-17-13-14(21)19(6-7-20(13)15)12-5-3-4-11(16)8-12/h3-8H,1,9H2,2H3
InChIKeyFVTVIOXQZJELLM-UHFFFAOYSA-N
XLogP2.69
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(3-fluorophenyl)-3-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of 7-(3-fluorophenyl)-3-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 163355218) is 7-(3-fluorophenyl)-3-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one.
What is the SMILES notation for 7-(3-fluorophenyl)-3-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for 7-(3-fluorophenyl)-3-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one is C=C(C)CSc1nnc2c(=O)n(-c3cccc(F)c3)ccn12.
What is the InChIKey of 7-(3-fluorophenyl)-3-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is FVTVIOXQZJELLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4OS/c1-10(2)9-22-15-18-17-13-14(21)19(6-7-20(13)15)12-5-3-4-11(16)8-12/h3-8H,1,9H2,2H3.
What are the key properties of 7-(3-fluorophenyl)-3-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
7-(3-fluorophenyl)-3-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 316.36 g/mol, XLogP of 2.69, 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-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 163355218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).