3-bromo-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide

C18H12BrN5O2 — CID 135400078

IUPAC3-bromo-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide
SMILESO=C(Nc1cc(=O)[nH]c2nc(-c3ccccc3)nn12)c1cccc(Br)c1
InChIInChI=1S/C18H12BrN5O2/c19-13-8-4-7-12(9-13)17(26)20-14-10-15(25)21-18-22-16(23-24(14)18)11-5-2-1-3-6-11/h1-10H,(H,20,26)(H,21,22,23,25)
InChIKeyIZAOGWZCTLFRAA-UHFFFAOYSA-N
MW410.23 g/mol
LogP3.10
Rot. Bonds3

About 3-bromo-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide

3-bromo-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide (PubChem CID 135400078) has the molecular formula C18H12BrN5O2 and a molecular weight of 410.23 g/mol. Its IUPAC name is 3-bromo-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide.

Molecular Properties

Compound Name3-bromo-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide
PubChem CID135400078
Molecular FormulaC18H12BrN5O2
Molecular Weight410.23 g/mol
Exact Mass409.02
IUPAC Name3-bromo-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide
SMILESO=C(Nc1cc(=O)[nH]c2nc(-c3ccccc3)nn12)c1cccc(Br)c1
InChIInChI=1S/C18H12BrN5O2/c19-13-8-4-7-12(9-13)17(26)20-14-10-15(25)21-18-22-16(23-24(14)18)11-5-2-1-3-6-11/h1-10H,(H,20,26)(H,21,22,23,25)
InChIKeyIZAOGWZCTLFRAA-UHFFFAOYSA-N
XLogP3.10
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.23
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-nitro-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide
CID 135519734
N-[2-(4-chlorophenyl)-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzamide
CID 135400147
4-tert-butyl-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide
CID 135456277
N-[2-(4-methoxyphenyl)-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylbenzamide
CID 135520756
N-(2-butyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide
CID 135400104
N-(2-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-nitrobenzamide
CID 135520856
N-(2-benzyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyridine-4-carboxamide
CID 135472235
N-[2-(furan-2-yl)-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-phenylquinoline-4-carboxamide
CID 135472206
4-tert-butyl-N-(5-oxo-2-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide
CID 135520813
3-bromo-N-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]benzamide
CID 135753232
4-methyl-N-[5-oxo-2-(trifluoromethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzamide
CID 135520826
N-[2-(1H-benzimidazol-2-yl)-5-methylpyrazol-3-yl]-3-bromobenzamide
CID 3343842

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide?
The IUPAC name of 3-bromo-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide (CID 135400078) is 3-bromo-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide.
What is the SMILES notation for 3-bromo-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide?
The canonical SMILES for 3-bromo-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide is O=C(Nc1cc(=O)[nH]c2nc(-c3ccccc3)nn12)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide?
The InChIKey is IZAOGWZCTLFRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrN5O2/c19-13-8-4-7-12(9-13)17(26)20-14-10-15(25)21-18-22-16(23-24(14)18)11-5-2-1-3-6-11/h1-10H,(H,20,26)(H,21,22,23,25).
What are the key properties of 3-bromo-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide?
3-bromo-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide has a molecular weight of 410.23 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide is sourced from PubChem (CID 135400078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).