2-bromo-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzamide

C13H10BrN5O2 — CID 3623957

IUPAC2-bromo-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzamide
SMILESCc1nc2nc[nH]n2c(=O)c1NC(=O)c1ccccc1Br
InChIInChI=1S/C13H10BrN5O2/c1-7-10(12(21)19-13(17-7)15-6-16-19)18-11(20)8-4-2-3-5-9(8)14/h2-6H,1H3,(H,18,20)(H,15,16,17)
InChIKeySZYDRXOQPPBEQB-UHFFFAOYSA-N
MW348.16 g/mol
LogP1.74
Rot. Bonds2

About 2-bromo-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzamide

2-bromo-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzamide (PubChem CID 3623957) has the molecular formula C13H10BrN5O2 and a molecular weight of 348.16 g/mol. Its IUPAC name is 2-bromo-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzamide.

Molecular Properties

Compound Name2-bromo-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzamide
PubChem CID3623957
Molecular FormulaC13H10BrN5O2
Molecular Weight348.16 g/mol
Exact Mass347.00
IUPAC Name2-bromo-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzamide
SMILESCc1nc2nc[nH]n2c(=O)c1NC(=O)c1ccccc1Br
InChIInChI=1S/C13H10BrN5O2/c1-7-10(12(21)19-13(17-7)15-6-16-19)18-11(20)8-4-2-3-5-9(8)14/h2-6H,1H3,(H,18,20)(H,15,16,17)
InChIKeySZYDRXOQPPBEQB-UHFFFAOYSA-N
XLogP1.74
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.16
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzamide?
The IUPAC name of 2-bromo-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzamide (CID 3623957) is 2-bromo-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzamide.
What is the SMILES notation for 2-bromo-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzamide?
The canonical SMILES for 2-bromo-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzamide is Cc1nc2nc[nH]n2c(=O)c1NC(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzamide?
The InChIKey is SZYDRXOQPPBEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN5O2/c1-7-10(12(21)19-13(17-7)15-6-16-19)18-11(20)8-4-2-3-5-9(8)14/h2-6H,1H3,(H,18,20)(H,15,16,17).
What are the key properties of 2-bromo-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzamide?
2-bromo-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzamide has a molecular weight of 348.16 g/mol, XLogP of 1.74, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzamide is sourced from PubChem (CID 3623957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).