5-bromo-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-6-methyl-1H-pyridin-2-one

C12H12BrN5O2 — CID 86801947

IUPAC5-bromo-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-6-methyl-1H-pyridin-2-one
SMILESCc1[nH]c(=O)c(C(=O)N2CCn3cnnc3C2)cc1Br
InChIInChI=1S/C12H12BrN5O2/c1-7-9(13)4-8(11(19)15-7)12(20)17-2-3-18-6-14-16-10(18)5-17/h4,6H,2-3,5H2,1H3,(H,15,19)
InChIKeyIBZVTZMCTCIGQI-UHFFFAOYSA-N
MW338.17 g/mol
LogP0.69
Rot. Bonds1

About 5-bromo-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-6-methyl-1H-pyridin-2-one

5-bromo-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-6-methyl-1H-pyridin-2-one (PubChem CID 86801947) has the molecular formula C12H12BrN5O2 and a molecular weight of 338.17 g/mol. Its IUPAC name is 5-bromo-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-6-methyl-1H-pyridin-2-one.

Molecular Properties

Compound Name5-bromo-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-6-methyl-1H-pyridin-2-one
PubChem CID86801947
Molecular FormulaC12H12BrN5O2
Molecular Weight338.17 g/mol
Exact Mass337.02
IUPAC Name5-bromo-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-6-methyl-1H-pyridin-2-one
SMILESCc1[nH]c(=O)c(C(=O)N2CCn3cnnc3C2)cc1Br
InChIInChI=1S/C12H12BrN5O2/c1-7-9(13)4-8(11(19)15-7)12(20)17-2-3-18-6-14-16-10(18)5-17/h4,6H,2-3,5H2,1H3,(H,15,19)
InChIKeyIBZVTZMCTCIGQI-UHFFFAOYSA-N
XLogP0.69
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.17
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-6-methyl-1H-pyridin-2-one?
The IUPAC name of 5-bromo-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-6-methyl-1H-pyridin-2-one (CID 86801947) is 5-bromo-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-6-methyl-1H-pyridin-2-one.
What is the SMILES notation for 5-bromo-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-6-methyl-1H-pyridin-2-one?
The canonical SMILES for 5-bromo-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-6-methyl-1H-pyridin-2-one is Cc1[nH]c(=O)c(C(=O)N2CCn3cnnc3C2)cc1Br.
What is the InChIKey of 5-bromo-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-6-methyl-1H-pyridin-2-one?
The InChIKey is IBZVTZMCTCIGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN5O2/c1-7-9(13)4-8(11(19)15-7)12(20)17-2-3-18-6-14-16-10(18)5-17/h4,6H,2-3,5H2,1H3,(H,15,19).
What are the key properties of 5-bromo-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-6-methyl-1H-pyridin-2-one?
5-bromo-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-6-methyl-1H-pyridin-2-one has a molecular weight of 338.17 g/mol, XLogP of 0.69, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-6-methyl-1H-pyridin-2-one is sourced from PubChem (CID 86801947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).