4-[[3-[(2S,3R)-2-tert-butyloxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1H-1,2,4-triazol-5-one

C13H19N5O3 — CID 99842746

IUPAC4-[[3-[(2S,3R)-2-tert-butyloxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESCC(C)(C)[C@H]1OCC[C@@H]1c1noc(Cn2cn[nH]c2=O)n1
InChIInChI=1S/C13H19N5O3/c1-13(2,3)10-8(4-5-20-10)11-15-9(21-17-11)6-18-7-14-16-12(18)19/h7-8,10H,4-6H2,1-3H3,(H,16,19)/t8-,10-/m0/s1
InChIKeyRQMZPEFOWIQNSC-WPRPVWTQSA-N
MW293.33 g/mol
LogP0.92
Rot. Bonds3

About 4-[[3-[(2S,3R)-2-tert-butyloxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1H-1,2,4-triazol-5-one

4-[[3-[(2S,3R)-2-tert-butyloxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1H-1,2,4-triazol-5-one (PubChem CID 99842746) has the molecular formula C13H19N5O3 and a molecular weight of 293.33 g/mol. Its IUPAC name is 4-[[3-[(2S,3R)-2-tert-butyloxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[[3-[(2S,3R)-2-tert-butyloxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1H-1,2,4-triazol-5-one
PubChem CID99842746
Molecular FormulaC13H19N5O3
Molecular Weight293.33 g/mol
Exact Mass293.15
IUPAC Name4-[[3-[(2S,3R)-2-tert-butyloxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESCC(C)(C)[C@H]1OCC[C@@H]1c1noc(Cn2cn[nH]c2=O)n1
InChIInChI=1S/C13H19N5O3/c1-13(2,3)10-8(4-5-20-10)11-15-9(21-17-11)6-18-7-14-16-12(18)19/h7-8,10H,4-6H2,1-3H3,(H,16,19)/t8-,10-/m0/s1
InChIKeyRQMZPEFOWIQNSC-WPRPVWTQSA-N
XLogP0.92
TPSA98.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(2S,3R)-2-tert-butyloxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[[3-[(2S,3R)-2-tert-butyloxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1H-1,2,4-triazol-5-one (CID 99842746) is 4-[[3-[(2S,3R)-2-tert-butyloxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[[3-[(2S,3R)-2-tert-butyloxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[[3-[(2S,3R)-2-tert-butyloxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1H-1,2,4-triazol-5-one is CC(C)(C)[C@H]1OCC[C@@H]1c1noc(Cn2cn[nH]c2=O)n1.
What is the InChIKey of 4-[[3-[(2S,3R)-2-tert-butyloxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is RQMZPEFOWIQNSC-WPRPVWTQSA-N. The full InChI is InChI=1S/C13H19N5O3/c1-13(2,3)10-8(4-5-20-10)11-15-9(21-17-11)6-18-7-14-16-12(18)19/h7-8,10H,4-6H2,1-3H3,(H,16,19)/t8-,10-/m0/s1.
What are the key properties of 4-[[3-[(2S,3R)-2-tert-butyloxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1H-1,2,4-triazol-5-one?
4-[[3-[(2S,3R)-2-tert-butyloxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 293.33 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(2S,3R)-2-tert-butyloxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 99842746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).