5-[2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1,2-oxazol-3-one

C12H16N4O3 — CID 74238813

IUPAC5-[2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1,2-oxazol-3-one
SMILESO=c1cc(CCc2nc(C3CCOCC3)n[nH]2)o[nH]1
InChIInChI=1S/C12H16N4O3/c17-11-7-9(19-16-11)1-2-10-13-12(15-14-10)8-3-5-18-6-4-8/h7-8H,1-6H2,(H,16,17)(H,13,14,15)
InChIKeyDVFMOEJOABMTMM-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.77
Rot. Bonds4

About 5-[2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1,2-oxazol-3-one

5-[2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1,2-oxazol-3-one (PubChem CID 74238813) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 5-[2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1,2-oxazol-3-one.

Molecular Properties

Compound Name5-[2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1,2-oxazol-3-one
PubChem CID74238813
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name5-[2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1,2-oxazol-3-one
SMILESO=c1cc(CCc2nc(C3CCOCC3)n[nH]2)o[nH]1
InChIInChI=1S/C12H16N4O3/c17-11-7-9(19-16-11)1-2-10-13-12(15-14-10)8-3-5-18-6-4-8/h7-8H,1-6H2,(H,16,17)(H,13,14,15)
InChIKeyDVFMOEJOABMTMM-UHFFFAOYSA-N
XLogP0.77
TPSA96.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1,2-oxazol-3-one?
The IUPAC name of 5-[2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1,2-oxazol-3-one (CID 74238813) is 5-[2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1,2-oxazol-3-one.
What is the SMILES notation for 5-[2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1,2-oxazol-3-one?
The canonical SMILES for 5-[2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1,2-oxazol-3-one is O=c1cc(CCc2nc(C3CCOCC3)n[nH]2)o[nH]1.
What is the InChIKey of 5-[2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1,2-oxazol-3-one?
The InChIKey is DVFMOEJOABMTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c17-11-7-9(19-16-11)1-2-10-13-12(15-14-10)8-3-5-18-6-4-8/h7-8H,1-6H2,(H,16,17)(H,13,14,15).
What are the key properties of 5-[2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1,2-oxazol-3-one?
5-[2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1,2-oxazol-3-one has a molecular weight of 264.28 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1,2-oxazol-3-one is sourced from PubChem (CID 74238813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).