1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]ethanone

C6H5N5O2 — CID 63346840

IUPAC1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]ethanone
SMILESCC(=O)c1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C6H5N5O2/c1-3(12)6-9-5(11-13-6)4-7-2-8-10-4/h2H,1H3,(H,7,8,10)
InChIKeyHANLXBJVRCZGDX-UHFFFAOYSA-N
MW179.14 g/mol
LogP0.06
Rot. Bonds2

About 1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]ethanone

1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]ethanone (PubChem CID 63346840) has the molecular formula C6H5N5O2 and a molecular weight of 179.14 g/mol. Its IUPAC name is 1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]ethanone
PubChem CID63346840
Molecular FormulaC6H5N5O2
Molecular Weight179.14 g/mol
Exact Mass179.04
IUPAC Name1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]ethanone
SMILESCC(=O)c1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C6H5N5O2/c1-3(12)6-9-5(11-13-6)4-7-2-8-10-4/h2H,1H3,(H,7,8,10)
InChIKeyHANLXBJVRCZGDX-UHFFFAOYSA-N
XLogP0.06
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.14
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]ethanone?
The IUPAC name of 1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]ethanone (CID 63346840) is 1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]ethanone.
What is the SMILES notation for 1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]ethanone?
The canonical SMILES for 1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]ethanone is CC(=O)c1nc(-c2ncn[nH]2)no1.
What is the InChIKey of 1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]ethanone?
The InChIKey is HANLXBJVRCZGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N5O2/c1-3(12)6-9-5(11-13-6)4-7-2-8-10-4/h2H,1H3,(H,7,8,10).
What are the key properties of 1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]ethanone?
1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]ethanone has a molecular weight of 179.14 g/mol, XLogP of 0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]ethanone is sourced from PubChem (CID 63346840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).