7-(5-bromo-2-methylphenyl)sulfonyl-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one

C12H13BrN4O3S — CID 75457646

IUPAC7-(5-bromo-2-methylphenyl)sulfonyl-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCc1ccc(Br)cc1S(=O)(=O)N1CCn2c(n[nH]c2=O)C1
InChIInChI=1S/C12H13BrN4O3S/c1-8-2-3-9(13)6-10(8)21(19,20)16-4-5-17-11(7-16)14-15-12(17)18/h2-3,6H,4-5,7H2,1H3,(H,15,18)
InChIKeyFFCACJOKQRDZSE-UHFFFAOYSA-N
MW373.23 g/mol
LogP0.85
Rot. Bonds2

About 7-(5-bromo-2-methylphenyl)sulfonyl-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one

7-(5-bromo-2-methylphenyl)sulfonyl-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 75457646) has the molecular formula C12H13BrN4O3S and a molecular weight of 373.23 g/mol. Its IUPAC name is 7-(5-bromo-2-methylphenyl)sulfonyl-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name7-(5-bromo-2-methylphenyl)sulfonyl-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID75457646
Molecular FormulaC12H13BrN4O3S
Molecular Weight373.23 g/mol
Exact Mass371.99
IUPAC Name7-(5-bromo-2-methylphenyl)sulfonyl-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCc1ccc(Br)cc1S(=O)(=O)N1CCn2c(n[nH]c2=O)C1
InChIInChI=1S/C12H13BrN4O3S/c1-8-2-3-9(13)6-10(8)21(19,20)16-4-5-17-11(7-16)14-15-12(17)18/h2-3,6H,4-5,7H2,1H3,(H,15,18)
InChIKeyFFCACJOKQRDZSE-UHFFFAOYSA-N
XLogP0.85
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.23
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(5-bromo-2-methylphenyl)sulfonyl-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 7-(5-bromo-2-methylphenyl)sulfonyl-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 75457646) is 7-(5-bromo-2-methylphenyl)sulfonyl-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 7-(5-bromo-2-methylphenyl)sulfonyl-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 7-(5-bromo-2-methylphenyl)sulfonyl-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one is Cc1ccc(Br)cc1S(=O)(=O)N1CCn2c(n[nH]c2=O)C1.
What is the InChIKey of 7-(5-bromo-2-methylphenyl)sulfonyl-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is FFCACJOKQRDZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O3S/c1-8-2-3-9(13)6-10(8)21(19,20)16-4-5-17-11(7-16)14-15-12(17)18/h2-3,6H,4-5,7H2,1H3,(H,15,18).
What are the key properties of 7-(5-bromo-2-methylphenyl)sulfonyl-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
7-(5-bromo-2-methylphenyl)sulfonyl-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 373.23 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-bromo-2-methylphenyl)sulfonyl-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 75457646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).