3-cyclooctyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1,2,4-oxadiazole

C13H19N5O — CID 139453513

IUPAC3-cyclooctyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1,2,4-oxadiazole
SMILESCc1nc(-c2nc(C3CCCCCCC3)no2)n[nH]1
InChIInChI=1S/C13H19N5O/c1-9-14-12(17-16-9)13-15-11(18-19-13)10-7-5-3-2-4-6-8-10/h10H,2-8H2,1H3,(H,14,16,17)
InChIKeyWLKLZANCDUIEGJ-UHFFFAOYSA-N
MW261.33 g/mol
LogP2.99
Rot. Bonds2

About 3-cyclooctyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1,2,4-oxadiazole

3-cyclooctyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1,2,4-oxadiazole (PubChem CID 139453513) has the molecular formula C13H19N5O and a molecular weight of 261.33 g/mol. Its IUPAC name is 3-cyclooctyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-cyclooctyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1,2,4-oxadiazole
PubChem CID139453513
Molecular FormulaC13H19N5O
Molecular Weight261.33 g/mol
Exact Mass261.16
IUPAC Name3-cyclooctyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1,2,4-oxadiazole
SMILESCc1nc(-c2nc(C3CCCCCCC3)no2)n[nH]1
InChIInChI=1S/C13H19N5O/c1-9-14-12(17-16-9)13-15-11(18-19-13)10-7-5-3-2-4-6-8-10/h10H,2-8H2,1H3,(H,14,16,17)
InChIKeyWLKLZANCDUIEGJ-UHFFFAOYSA-N
XLogP2.99
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclooctyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-cyclooctyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1,2,4-oxadiazole (CID 139453513) is 3-cyclooctyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-cyclooctyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-cyclooctyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1,2,4-oxadiazole is Cc1nc(-c2nc(C3CCCCCCC3)no2)n[nH]1.
What is the InChIKey of 3-cyclooctyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1,2,4-oxadiazole?
The InChIKey is WLKLZANCDUIEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O/c1-9-14-12(17-16-9)13-15-11(18-19-13)10-7-5-3-2-4-6-8-10/h10H,2-8H2,1H3,(H,14,16,17).
What are the key properties of 3-cyclooctyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1,2,4-oxadiazole?
3-cyclooctyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1,2,4-oxadiazole has a molecular weight of 261.33 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclooctyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 139453513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).