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

C15H12BrN5O3 — CID 7476125

IUPAC3-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)n1cnc2c(nnn2-c2ccc(Br)cc2)c1=O
InChIInChI=1S/C15H12BrN5O3/c1-8(22)13(9(2)23)20-7-17-14-12(15(20)24)18-19-21(14)11-5-3-10(16)4-6-11/h3-7,13H,1-2H3
InChIKeyVHVMGZQSVMFETG-UHFFFAOYSA-N
MW390.20 g/mol
LogP1.46
Rot. Bonds4

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

3-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]pentane-2,4-dione (PubChem CID 7476125) has the molecular formula C15H12BrN5O3 and a molecular weight of 390.20 g/mol. Its IUPAC name is 3-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]pentane-2,4-dione.

Molecular Properties

Compound Name3-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]pentane-2,4-dione
PubChem CID7476125
Molecular FormulaC15H12BrN5O3
Molecular Weight390.20 g/mol
Exact Mass389.01
IUPAC Name3-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)n1cnc2c(nnn2-c2ccc(Br)cc2)c1=O
InChIInChI=1S/C15H12BrN5O3/c1-8(22)13(9(2)23)20-7-17-14-12(15(20)24)18-19-21(14)11-5-3-10(16)4-6-11/h3-7,13H,1-2H3
InChIKeyVHVMGZQSVMFETG-UHFFFAOYSA-N
XLogP1.46
TPSA99.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.20
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 7476115
3-(4-bromophenyl)-6-(2-oxopropyl)triazolo[4,5-d]pyrimidin-7-one
CID 7476126
ethyl 2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-3-oxobutanoate
CID 43935935
2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N,N-dimethyl-3-oxobutanamide
CID 16801306
2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methylacetamide
CID 7476086
ethyl (2R)-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-3-oxobutanoate
CID 7476534
methyl (2S)-2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 7476067
methyl (2S)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 7111187
3-(4-bromophenyl)-6-[2-(4-chlorophenyl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one
CID 16815722
ethyl (2R)-2-[3-(4-ethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 7159589
3-(4-bromophenyl)-6-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one
CID 41105864
benzyl 2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate
CID 40865079

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]pentane-2,4-dione?
The IUPAC name of 3-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]pentane-2,4-dione (CID 7476125) is 3-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]pentane-2,4-dione.
What is the SMILES notation for 3-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]pentane-2,4-dione?
The canonical SMILES for 3-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]pentane-2,4-dione is CC(=O)C(C(C)=O)n1cnc2c(nnn2-c2ccc(Br)cc2)c1=O.
What is the InChIKey of 3-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]pentane-2,4-dione?
The InChIKey is VHVMGZQSVMFETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN5O3/c1-8(22)13(9(2)23)20-7-17-14-12(15(20)24)18-19-21(14)11-5-3-10(16)4-6-11/h3-7,13H,1-2H3.
What are the key properties of 3-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]pentane-2,4-dione?
3-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]pentane-2,4-dione has a molecular weight of 390.20 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]pentane-2,4-dione is sourced from PubChem (CID 7476125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).