5-(1-bromopropyl)-3-pyrazin-2-yl-1,2,4-oxadiazole

C9H9BrN4O — CID 62854732

IUPAC5-(1-bromopropyl)-3-pyrazin-2-yl-1,2,4-oxadiazole
SMILESCCC(Br)c1nc(-c2cnccn2)no1
InChIInChI=1S/C9H9BrN4O/c1-2-6(10)9-13-8(14-15-9)7-5-11-3-4-12-7/h3-6H,2H2,1H3
InChIKeyIADCILWMCDJCNZ-UHFFFAOYSA-N
MW269.10 g/mol
LogP2.37
Rot. Bonds3

About 5-(1-bromopropyl)-3-pyrazin-2-yl-1,2,4-oxadiazole

5-(1-bromopropyl)-3-pyrazin-2-yl-1,2,4-oxadiazole (PubChem CID 62854732) has the molecular formula C9H9BrN4O and a molecular weight of 269.10 g/mol. Its IUPAC name is 5-(1-bromopropyl)-3-pyrazin-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1-bromopropyl)-3-pyrazin-2-yl-1,2,4-oxadiazole
PubChem CID62854732
Molecular FormulaC9H9BrN4O
Molecular Weight269.10 g/mol
Exact Mass268.00
IUPAC Name5-(1-bromopropyl)-3-pyrazin-2-yl-1,2,4-oxadiazole
SMILESCCC(Br)c1nc(-c2cnccn2)no1
InChIInChI=1S/C9H9BrN4O/c1-2-6(10)9-13-8(14-15-9)7-5-11-3-4-12-7/h3-6H,2H2,1H3
InChIKeyIADCILWMCDJCNZ-UHFFFAOYSA-N
XLogP2.37
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.10
LogP ≤ 52.37
H-Bond Donors ≤ 50
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 5-(1-bromopropyl)-3-pyrazin-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-(1-bromopropyl)-3-pyrazin-2-yl-1,2,4-oxadiazole (CID 62854732) is 5-(1-bromopropyl)-3-pyrazin-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1-bromopropyl)-3-pyrazin-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-(1-bromopropyl)-3-pyrazin-2-yl-1,2,4-oxadiazole is CCC(Br)c1nc(-c2cnccn2)no1.
What is the InChIKey of 5-(1-bromopropyl)-3-pyrazin-2-yl-1,2,4-oxadiazole?
The InChIKey is IADCILWMCDJCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN4O/c1-2-6(10)9-13-8(14-15-9)7-5-11-3-4-12-7/h3-6H,2H2,1H3.
What are the key properties of 5-(1-bromopropyl)-3-pyrazin-2-yl-1,2,4-oxadiazole?
5-(1-bromopropyl)-3-pyrazin-2-yl-1,2,4-oxadiazole has a molecular weight of 269.10 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-bromopropyl)-3-pyrazin-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 62854732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).