3-(azepan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole

C11H16N6O — CID 103972106

IUPAC3-(azepan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole
SMILESc1ncn(Cc2nc(C3CCCCCN3)no2)n1
InChIInChI=1S/C11H16N6O/c1-2-4-9(13-5-3-1)11-15-10(18-16-11)6-17-8-12-7-14-17/h7-9,13H,1-6H2
InChIKeyVEKMHKMOTOUEKF-UHFFFAOYSA-N
MW248.29 g/mol
LogP0.91
Rot. Bonds3

About 3-(azepan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole

3-(azepan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole (PubChem CID 103972106) has the molecular formula C11H16N6O and a molecular weight of 248.29 g/mol. Its IUPAC name is 3-(azepan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(azepan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole
PubChem CID103972106
Molecular FormulaC11H16N6O
Molecular Weight248.29 g/mol
Exact Mass248.14
IUPAC Name3-(azepan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole
SMILESc1ncn(Cc2nc(C3CCCCCN3)no2)n1
InChIInChI=1S/C11H16N6O/c1-2-4-9(13-5-3-1)11-15-10(18-16-11)6-17-8-12-7-14-17/h7-9,13H,1-6H2
InChIKeyVEKMHKMOTOUEKF-UHFFFAOYSA-N
XLogP0.91
TPSA81.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(azepan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole (CID 103972106) is 3-(azepan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(azepan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(azepan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole is c1ncn(Cc2nc(C3CCCCCN3)no2)n1.
What is the InChIKey of 3-(azepan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole?
The InChIKey is VEKMHKMOTOUEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6O/c1-2-4-9(13-5-3-1)11-15-10(18-16-11)6-17-8-12-7-14-17/h7-9,13H,1-6H2.
What are the key properties of 3-(azepan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole?
3-(azepan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole has a molecular weight of 248.29 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 103972106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).