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

C12H10BrN5O2 — CID 139019194

IUPAC5-(5-bromo-4-methylfuran-2-yl)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1,2,4-oxadiazole
SMILESCc1cc(-c2nc(-c3n[nH]c(C4CC4)n3)no2)oc1Br
InChIInChI=1S/C12H10BrN5O2/c1-5-4-7(19-8(5)13)12-15-11(18-20-12)10-14-9(16-17-10)6-2-3-6/h4,6H,2-3H2,1H3,(H,14,16,17)
InChIKeyMJIQIPLEOSALFQ-UHFFFAOYSA-N
MW336.15 g/mol
LogP3.06
Rot. Bonds3

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

5-(5-bromo-4-methylfuran-2-yl)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1,2,4-oxadiazole (PubChem CID 139019194) has the molecular formula C12H10BrN5O2 and a molecular weight of 336.15 g/mol. Its IUPAC name is 5-(5-bromo-4-methylfuran-2-yl)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(5-bromo-4-methylfuran-2-yl)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1,2,4-oxadiazole
PubChem CID139019194
Molecular FormulaC12H10BrN5O2
Molecular Weight336.15 g/mol
Exact Mass335.00
IUPAC Name5-(5-bromo-4-methylfuran-2-yl)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1,2,4-oxadiazole
SMILESCc1cc(-c2nc(-c3n[nH]c(C4CC4)n3)no2)oc1Br
InChIInChI=1S/C12H10BrN5O2/c1-5-4-7(19-8(5)13)12-15-11(18-20-12)10-14-9(16-17-10)6-2-3-6/h4,6H,2-3H2,1H3,(H,14,16,17)
InChIKeyMJIQIPLEOSALFQ-UHFFFAOYSA-N
XLogP3.06
TPSA93.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.15
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-4-methylfuran-2-yl)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-(5-bromo-4-methylfuran-2-yl)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1,2,4-oxadiazole (CID 139019194) is 5-(5-bromo-4-methylfuran-2-yl)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(5-bromo-4-methylfuran-2-yl)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(5-bromo-4-methylfuran-2-yl)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1,2,4-oxadiazole is Cc1cc(-c2nc(-c3n[nH]c(C4CC4)n3)no2)oc1Br.
What is the InChIKey of 5-(5-bromo-4-methylfuran-2-yl)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1,2,4-oxadiazole?
The InChIKey is MJIQIPLEOSALFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN5O2/c1-5-4-7(19-8(5)13)12-15-11(18-20-12)10-14-9(16-17-10)6-2-3-6/h4,6H,2-3H2,1H3,(H,14,16,17).
What are the key properties of 5-(5-bromo-4-methylfuran-2-yl)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1,2,4-oxadiazole?
5-(5-bromo-4-methylfuran-2-yl)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1,2,4-oxadiazole has a molecular weight of 336.15 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-4-methylfuran-2-yl)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 139019194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).