2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methylacetamide

C13H11BrN6O2 — CID 7476086

IUPAC2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methylacetamide
SMILESCNC(=O)Cn1cnc2c(nnn2-c2ccc(Br)cc2)c1=O
InChIInChI=1S/C13H11BrN6O2/c1-15-10(21)6-19-7-16-12-11(13(19)22)17-18-20(12)9-4-2-8(14)3-5-9/h2-5,7H,6H2,1H3,(H,15,21)
InChIKeyXPYNXAMFTFOKRU-UHFFFAOYSA-N
MW363.18 g/mol
LogP0.49
Rot. Bonds3

About 2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methylacetamide

2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methylacetamide (PubChem CID 7476086) has the molecular formula C13H11BrN6O2 and a molecular weight of 363.18 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methylacetamide
PubChem CID7476086
Molecular FormulaC13H11BrN6O2
Molecular Weight363.18 g/mol
Exact Mass362.01
IUPAC Name2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methylacetamide
SMILESCNC(=O)Cn1cnc2c(nnn2-c2ccc(Br)cc2)c1=O
InChIInChI=1S/C13H11BrN6O2/c1-15-10(21)6-19-7-16-12-11(13(19)22)17-18-20(12)9-4-2-8(14)3-5-9/h2-5,7H,6H2,1H3,(H,15,21)
InChIKeyXPYNXAMFTFOKRU-UHFFFAOYSA-N
XLogP0.49
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.18
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methylacetamide
CID 7475997
3-(4-bromophenyl)-6-(2-oxopropyl)triazolo[4,5-d]pyrimidin-7-one
CID 7476126
3-(4-bromophenyl)-6-[2-(4-chlorophenyl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one
CID 16815722
2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 40865088
2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 41105866
benzyl 2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate
CID 40865079
3-(4-bromophenyl)-6-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one
CID 41105864
2-[3-(4-methylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-phenylacetamide
CID 7159357
N-tert-butyl-2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 7476000
N-[(4-methoxyphenyl)methyl]-2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 45030397
2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-phenylacetamide
CID 7111194
N-(4-acetamidophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 44826502

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methylacetamide?
The IUPAC name of 2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methylacetamide (CID 7476086) is 2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methylacetamide.
What is the SMILES notation for 2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methylacetamide?
The canonical SMILES for 2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methylacetamide is CNC(=O)Cn1cnc2c(nnn2-c2ccc(Br)cc2)c1=O.
What is the InChIKey of 2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methylacetamide?
The InChIKey is XPYNXAMFTFOKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN6O2/c1-15-10(21)6-19-7-16-12-11(13(19)22)17-18-20(12)9-4-2-8(14)3-5-9/h2-5,7H,6H2,1H3,(H,15,21).
What are the key properties of 2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methylacetamide?
2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methylacetamide has a molecular weight of 363.18 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methylacetamide is sourced from PubChem (CID 7476086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).