7-(3-fluoro-2-methylphenyl)sulfonyl-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one

C13H15FN4O3S — CID 75434866

IUPAC7-(3-fluoro-2-methylphenyl)sulfonyl-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCc1c(F)cccc1S(=O)(=O)N1CCn2c(nn(C)c2=O)C1
InChIInChI=1S/C13H15FN4O3S/c1-9-10(14)4-3-5-11(9)22(20,21)17-6-7-18-12(8-17)15-16(2)13(18)19/h3-5H,6-8H2,1-2H3
InChIKeyKAQOXNPHUQAOOH-UHFFFAOYSA-N
MW326.35 g/mol
LogP0.23
Rot. Bonds2

About 7-(3-fluoro-2-methylphenyl)sulfonyl-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one

7-(3-fluoro-2-methylphenyl)sulfonyl-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 75434866) has the molecular formula C13H15FN4O3S and a molecular weight of 326.35 g/mol. Its IUPAC name is 7-(3-fluoro-2-methylphenyl)sulfonyl-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name7-(3-fluoro-2-methylphenyl)sulfonyl-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID75434866
Molecular FormulaC13H15FN4O3S
Molecular Weight326.35 g/mol
Exact Mass326.08
IUPAC Name7-(3-fluoro-2-methylphenyl)sulfonyl-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCc1c(F)cccc1S(=O)(=O)N1CCn2c(nn(C)c2=O)C1
InChIInChI=1S/C13H15FN4O3S/c1-9-10(14)4-3-5-11(9)22(20,21)17-6-7-18-12(8-17)15-16(2)13(18)19/h3-5H,6-8H2,1-2H3
InChIKeyKAQOXNPHUQAOOH-UHFFFAOYSA-N
XLogP0.23
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(3-fluoro-2-methylphenyl)sulfonyl-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 7-(3-fluoro-2-methylphenyl)sulfonyl-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 75434866) is 7-(3-fluoro-2-methylphenyl)sulfonyl-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 7-(3-fluoro-2-methylphenyl)sulfonyl-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 7-(3-fluoro-2-methylphenyl)sulfonyl-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one is Cc1c(F)cccc1S(=O)(=O)N1CCn2c(nn(C)c2=O)C1.
What is the InChIKey of 7-(3-fluoro-2-methylphenyl)sulfonyl-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is KAQOXNPHUQAOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O3S/c1-9-10(14)4-3-5-11(9)22(20,21)17-6-7-18-12(8-17)15-16(2)13(18)19/h3-5H,6-8H2,1-2H3.
What are the key properties of 7-(3-fluoro-2-methylphenyl)sulfonyl-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
7-(3-fluoro-2-methylphenyl)sulfonyl-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 326.35 g/mol, XLogP of 0.23, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-fluoro-2-methylphenyl)sulfonyl-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 75434866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).