3-[8-[bromo(methyl)amino]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]piperidine-2,6-dione

C12H12BrN5O3 — CID 175633506

IUPAC3-[8-[bromo(methyl)amino]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]piperidine-2,6-dione
SMILESCN(Br)c1cccn2c(=O)n(C3CCC(=O)NC3=O)nc12
InChIInChI=1S/C12H12BrN5O3/c1-16(13)7-3-2-6-17-10(7)15-18(12(17)21)8-4-5-9(19)14-11(8)20/h2-3,6,8H,4-5H2,1H3,(H,14,19,20)
InChIKeyYBKZHWJSQWQIKC-UHFFFAOYSA-N
MW354.16 g/mol
LogP0.22
Rot. Bonds2

About 3-[8-[bromo(methyl)amino]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]piperidine-2,6-dione

3-[8-[bromo(methyl)amino]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]piperidine-2,6-dione (PubChem CID 175633506) has the molecular formula C12H12BrN5O3 and a molecular weight of 354.16 g/mol. Its IUPAC name is 3-[8-[bromo(methyl)amino]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[8-[bromo(methyl)amino]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]piperidine-2,6-dione
PubChem CID175633506
Molecular FormulaC12H12BrN5O3
Molecular Weight354.16 g/mol
Exact Mass353.01
IUPAC Name3-[8-[bromo(methyl)amino]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]piperidine-2,6-dione
SMILESCN(Br)c1cccn2c(=O)n(C3CCC(=O)NC3=O)nc12
InChIInChI=1S/C12H12BrN5O3/c1-16(13)7-3-2-6-17-10(7)15-18(12(17)21)8-4-5-9(19)14-11(8)20/h2-3,6,8H,4-5H2,1H3,(H,14,19,20)
InChIKeyYBKZHWJSQWQIKC-UHFFFAOYSA-N
XLogP0.22
TPSA88.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.16
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]piperidine-2-carboxamide
CID 95275092
3-(3-Oxo-6-piperazin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)piperidine-2,6-dione
CID 134414462
3-[3-Oxo-7-(1-piperazinyl)-1,2,4-triazolo[4,3-a]pyridin-2(3H)-yl]-2,6-piperidinedione
CID 134579987
3-{7-bromo-3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-2-yl}piperidine-2,6-dione
CID 142596935
3-{6-bromo-3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-2-yl}piperidine-2,6-dione
CID 142597127
3-(3-Oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)piperidine-2,6-dione
CID 146183954
N-(2,6-dioxopiperidin-3-yl)-N-[(Z)-(1-methyl-2-pyridinylidene)amino]formamide
CID 154671440
3-[4-ethyl-5-oxo-3-[(E)-2-piperazin-1-ylprop-1-enyl]-1,2,4-triazol-1-yl]piperidine-2,6-dione
CID 155031476
3-(8-Methyl-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)piperidine-2,6-dione
CID 160187690
3-(6-Methyl-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)piperidine-2,6-dione
CID 162160713
3-(7-Methyl-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)piperidine-2,6-dione
CID 162180098
7-Methyl-2-(6-methylidene-2-oxopiperidin-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 164955181

Frequently Asked Questions

What is the IUPAC name of 3-[8-[bromo(methyl)amino]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[8-[bromo(methyl)amino]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]piperidine-2,6-dione (CID 175633506) is 3-[8-[bromo(methyl)amino]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[8-[bromo(methyl)amino]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[8-[bromo(methyl)amino]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]piperidine-2,6-dione is CN(Br)c1cccn2c(=O)n(C3CCC(=O)NC3=O)nc12.
What is the InChIKey of 3-[8-[bromo(methyl)amino]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]piperidine-2,6-dione?
The InChIKey is YBKZHWJSQWQIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN5O3/c1-16(13)7-3-2-6-17-10(7)15-18(12(17)21)8-4-5-9(19)14-11(8)20/h2-3,6,8H,4-5H2,1H3,(H,14,19,20).
What are the key properties of 3-[8-[bromo(methyl)amino]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]piperidine-2,6-dione?
3-[8-[bromo(methyl)amino]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]piperidine-2,6-dione has a molecular weight of 354.16 g/mol, XLogP of 0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[bromo(methyl)amino]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 175633506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).