methane;tris(3-propan-2-yl-4H-1,2,4-oxadiazol-5-one)

C18H36N6O6 — CID 158466810

IUPACmethane;tris(3-propan-2-yl-4H-1,2,4-oxadiazol-5-one)
SMILESC.C.C.CC(C)c1noc(=O)[nH]1.CC(C)c1noc(=O)[nH]1.CC(C)c1noc(=O)[nH]1
InChIInChI=1S/3C5H8N2O2.3CH4/c3*1-3(2)4-6-5(8)9-7-4;;;/h3*3H,1-2H3,(H,6,7,8);3*1H4
InChIKeyHFVWDCOCWZBUBJ-UHFFFAOYSA-N
MW432.52 g/mol
LogP3.37
Rot. Bonds3

About methane;tris(3-propan-2-yl-4H-1,2,4-oxadiazol-5-one)

methane;tris(3-propan-2-yl-4H-1,2,4-oxadiazol-5-one) (PubChem CID 158466810) has the molecular formula C18H36N6O6 and a molecular weight of 432.52 g/mol. Its IUPAC name is methane;tris(3-propan-2-yl-4H-1,2,4-oxadiazol-5-one).

Molecular Properties

Compound Namemethane;tris(3-propan-2-yl-4H-1,2,4-oxadiazol-5-one)
PubChem CID158466810
Molecular FormulaC18H36N6O6
Molecular Weight432.52 g/mol
Exact Mass432.27
IUPAC Namemethane;tris(3-propan-2-yl-4H-1,2,4-oxadiazol-5-one)
SMILESC.C.C.CC(C)c1noc(=O)[nH]1.CC(C)c1noc(=O)[nH]1.CC(C)c1noc(=O)[nH]1
InChIInChI=1S/3C5H8N2O2.3CH4/c3*1-3(2)4-6-5(8)9-7-4;;;/h3*3H,1-2H3,(H,6,7,8);3*1H4
InChIKeyHFVWDCOCWZBUBJ-UHFFFAOYSA-N
XLogP3.37
TPSA176.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methane;tris(3-propan-2-yl-4H-1,2,4-oxadiazol-5-one)?
The IUPAC name of methane;tris(3-propan-2-yl-4H-1,2,4-oxadiazol-5-one) (CID 158466810) is methane;tris(3-propan-2-yl-4H-1,2,4-oxadiazol-5-one).
What is the SMILES notation for methane;tris(3-propan-2-yl-4H-1,2,4-oxadiazol-5-one)?
The canonical SMILES for methane;tris(3-propan-2-yl-4H-1,2,4-oxadiazol-5-one) is C.C.C.CC(C)c1noc(=O)[nH]1.CC(C)c1noc(=O)[nH]1.CC(C)c1noc(=O)[nH]1.
What is the InChIKey of methane;tris(3-propan-2-yl-4H-1,2,4-oxadiazol-5-one)?
The InChIKey is HFVWDCOCWZBUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C5H8N2O2.3CH4/c3*1-3(2)4-6-5(8)9-7-4;;;/h3*3H,1-2H3,(H,6,7,8);3*1H4.
What are the key properties of methane;tris(3-propan-2-yl-4H-1,2,4-oxadiazol-5-one)?
methane;tris(3-propan-2-yl-4H-1,2,4-oxadiazol-5-one) has a molecular weight of 432.52 g/mol, XLogP of 3.37, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methane;tris(3-propan-2-yl-4H-1,2,4-oxadiazol-5-one) is sourced from PubChem (CID 158466810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).