5-(5-bromo-2-pyridinyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole

C9H5BrN6O — CID 62960473

IUPAC5-(5-bromo-2-pyridinyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
SMILESBrc1ccc(-c2nc(-c3ncn[nH]3)no2)nc1
InChIInChI=1S/C9H5BrN6O/c10-5-1-2-6(11-3-5)9-14-8(16-17-9)7-12-4-13-15-7/h1-4H,(H,12,13,15)
InChIKeySJERYJVYZDBBAK-UHFFFAOYSA-N
MW293.08 g/mol
LogP1.68
Rot. Bonds2

About 5-(5-bromo-2-pyridinyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole

5-(5-bromo-2-pyridinyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole (PubChem CID 62960473) has the molecular formula C9H5BrN6O and a molecular weight of 293.08 g/mol. Its IUPAC name is 5-(5-bromo-2-pyridinyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(5-bromo-2-pyridinyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
PubChem CID62960473
Molecular FormulaC9H5BrN6O
Molecular Weight293.08 g/mol
Exact Mass291.97
IUPAC Name5-(5-bromo-2-pyridinyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
SMILESBrc1ccc(-c2nc(-c3ncn[nH]3)no2)nc1
InChIInChI=1S/C9H5BrN6O/c10-5-1-2-6(11-3-5)9-14-8(16-17-9)7-12-4-13-15-7/h1-4H,(H,12,13,15)
InChIKeySJERYJVYZDBBAK-UHFFFAOYSA-N
XLogP1.68
TPSA93.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.08
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-2-pyridinyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-(5-bromo-2-pyridinyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole (CID 62960473) is 5-(5-bromo-2-pyridinyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(5-bromo-2-pyridinyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(5-bromo-2-pyridinyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole is Brc1ccc(-c2nc(-c3ncn[nH]3)no2)nc1.
What is the InChIKey of 5-(5-bromo-2-pyridinyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole?
The InChIKey is SJERYJVYZDBBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrN6O/c10-5-1-2-6(11-3-5)9-14-8(16-17-9)7-12-4-13-15-7/h1-4H,(H,12,13,15).
What are the key properties of 5-(5-bromo-2-pyridinyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole?
5-(5-bromo-2-pyridinyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole has a molecular weight of 293.08 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-2-pyridinyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 62960473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).