3-bromo-2-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)propanenitrile

C8H6BrN5O — CID 66281776

IUPAC3-bromo-2-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)propanenitrile
SMILESN#CC(CBr)c1cc2n[nH]c(=O)n2cn1
InChIInChI=1S/C8H6BrN5O/c9-2-5(3-10)6-1-7-12-13-8(15)14(7)4-11-6/h1,4-5H,2H2,(H,13,15)
InChIKeyACSINMVYKRNTBV-UHFFFAOYSA-N
MW268.07 g/mol
LogP0.42
Rot. Bonds2

About 3-bromo-2-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)propanenitrile

3-bromo-2-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)propanenitrile (PubChem CID 66281776) has the molecular formula C8H6BrN5O and a molecular weight of 268.07 g/mol. Its IUPAC name is 3-bromo-2-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)propanenitrile.

Molecular Properties

Compound Name3-bromo-2-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)propanenitrile
PubChem CID66281776
Molecular FormulaC8H6BrN5O
Molecular Weight268.07 g/mol
Exact Mass266.98
IUPAC Name3-bromo-2-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)propanenitrile
SMILESN#CC(CBr)c1cc2n[nH]c(=O)n2cn1
InChIInChI=1S/C8H6BrN5O/c9-2-5(3-10)6-1-7-12-13-8(15)14(7)4-11-6/h1,4-5H,2H2,(H,13,15)
InChIKeyACSINMVYKRNTBV-UHFFFAOYSA-N
XLogP0.42
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.07
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)propanenitrile?
The IUPAC name of 3-bromo-2-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)propanenitrile (CID 66281776) is 3-bromo-2-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)propanenitrile.
What is the SMILES notation for 3-bromo-2-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)propanenitrile?
The canonical SMILES for 3-bromo-2-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)propanenitrile is N#CC(CBr)c1cc2n[nH]c(=O)n2cn1.
What is the InChIKey of 3-bromo-2-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)propanenitrile?
The InChIKey is ACSINMVYKRNTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN5O/c9-2-5(3-10)6-1-7-12-13-8(15)14(7)4-11-6/h1,4-5H,2H2,(H,13,15).
What are the key properties of 3-bromo-2-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)propanenitrile?
3-bromo-2-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)propanenitrile has a molecular weight of 268.07 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)propanenitrile is sourced from PubChem (CID 66281776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).