3-(4-bromophenyl)-6-(2-oxopropyl)triazolo[4,5-d]pyrimidin-7-one

C13H10BrN5O2 — CID 7476126

IUPAC3-(4-bromophenyl)-6-(2-oxopropyl)triazolo[4,5-d]pyrimidin-7-one
SMILESCC(=O)Cn1cnc2c(nnn2-c2ccc(Br)cc2)c1=O
InChIInChI=1S/C13H10BrN5O2/c1-8(20)6-18-7-15-12-11(13(18)21)16-17-19(12)10-4-2-9(14)3-5-10/h2-5,7H,6H2,1H3
InChIKeyYIQXONPKHLRZMD-UHFFFAOYSA-N
MW348.16 g/mol
LogP1.33
Rot. Bonds3

About 3-(4-bromophenyl)-6-(2-oxopropyl)triazolo[4,5-d]pyrimidin-7-one

3-(4-bromophenyl)-6-(2-oxopropyl)triazolo[4,5-d]pyrimidin-7-one (PubChem CID 7476126) has the molecular formula C13H10BrN5O2 and a molecular weight of 348.16 g/mol. Its IUPAC name is 3-(4-bromophenyl)-6-(2-oxopropyl)triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-6-(2-oxopropyl)triazolo[4,5-d]pyrimidin-7-one
PubChem CID7476126
Molecular FormulaC13H10BrN5O2
Molecular Weight348.16 g/mol
Exact Mass347.00
IUPAC Name3-(4-bromophenyl)-6-(2-oxopropyl)triazolo[4,5-d]pyrimidin-7-one
SMILESCC(=O)Cn1cnc2c(nnn2-c2ccc(Br)cc2)c1=O
InChIInChI=1S/C13H10BrN5O2/c1-8(20)6-18-7-15-12-11(13(18)21)16-17-19(12)10-4-2-9(14)3-5-10/h2-5,7H,6H2,1H3
InChIKeyYIQXONPKHLRZMD-UHFFFAOYSA-N
XLogP1.33
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.16
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methylacetamide
CID 7476086
3-(4-bromophenyl)-6-[2-(4-chlorophenyl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one
CID 16815722
3-(3-chloro-4-methylphenyl)-6-(2-oxopropyl)triazolo[4,5-d]pyrimidin-7-one
CID 7476611
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
3-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]pentane-2,4-dione
CID 7476125
2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methylacetamide
CID 7475997
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
6-(3-methylbut-2-enyl)-3-phenyltriazolo[4,5-d]pyrimidin-7-one
CID 154780771
N-(4-acetamidophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 44826502
ethyl (2R)-2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 7476115

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-6-(2-oxopropyl)triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-(4-bromophenyl)-6-(2-oxopropyl)triazolo[4,5-d]pyrimidin-7-one (CID 7476126) is 3-(4-bromophenyl)-6-(2-oxopropyl)triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-(4-bromophenyl)-6-(2-oxopropyl)triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-(4-bromophenyl)-6-(2-oxopropyl)triazolo[4,5-d]pyrimidin-7-one is CC(=O)Cn1cnc2c(nnn2-c2ccc(Br)cc2)c1=O.
What is the InChIKey of 3-(4-bromophenyl)-6-(2-oxopropyl)triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is YIQXONPKHLRZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN5O2/c1-8(20)6-18-7-15-12-11(13(18)21)16-17-19(12)10-4-2-9(14)3-5-10/h2-5,7H,6H2,1H3.
What are the key properties of 3-(4-bromophenyl)-6-(2-oxopropyl)triazolo[4,5-d]pyrimidin-7-one?
3-(4-bromophenyl)-6-(2-oxopropyl)triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 348.16 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-6-(2-oxopropyl)triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 7476126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).