2-methyl-5-phenyl-5-prop-1-en-2-yl-1,2,4-oxadiazol-3-amine

C12H15N3O — CID 89115955

IUPAC2-methyl-5-phenyl-5-prop-1-en-2-yl-1,2,4-oxadiazol-3-amine
SMILESC=C(C)C1(c2ccccc2)N=C(N)N(C)O1
InChIInChI=1S/C12H15N3O/c1-9(2)12(10-7-5-4-6-8-10)14-11(13)15(3)16-12/h4-8H,1H2,2-3H3,(H2,13,14)
InChIKeyWJFKNYBHUGZAFX-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.61
Rot. Bonds2

About 2-methyl-5-phenyl-5-prop-1-en-2-yl-1,2,4-oxadiazol-3-amine

2-methyl-5-phenyl-5-prop-1-en-2-yl-1,2,4-oxadiazol-3-amine (PubChem CID 89115955) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 2-methyl-5-phenyl-5-prop-1-en-2-yl-1,2,4-oxadiazol-3-amine.

Molecular Properties

Compound Name2-methyl-5-phenyl-5-prop-1-en-2-yl-1,2,4-oxadiazol-3-amine
PubChem CID89115955
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name2-methyl-5-phenyl-5-prop-1-en-2-yl-1,2,4-oxadiazol-3-amine
SMILESC=C(C)C1(c2ccccc2)N=C(N)N(C)O1
InChIInChI=1S/C12H15N3O/c1-9(2)12(10-7-5-4-6-8-10)14-11(13)15(3)16-12/h4-8H,1H2,2-3H3,(H2,13,14)
InChIKeyWJFKNYBHUGZAFX-UHFFFAOYSA-N
XLogP1.61
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-phenyl-5-prop-1-en-2-yl-1,2,4-oxadiazol-3-amine?
The IUPAC name of 2-methyl-5-phenyl-5-prop-1-en-2-yl-1,2,4-oxadiazol-3-amine (CID 89115955) is 2-methyl-5-phenyl-5-prop-1-en-2-yl-1,2,4-oxadiazol-3-amine.
What is the SMILES notation for 2-methyl-5-phenyl-5-prop-1-en-2-yl-1,2,4-oxadiazol-3-amine?
The canonical SMILES for 2-methyl-5-phenyl-5-prop-1-en-2-yl-1,2,4-oxadiazol-3-amine is C=C(C)C1(c2ccccc2)N=C(N)N(C)O1.
What is the InChIKey of 2-methyl-5-phenyl-5-prop-1-en-2-yl-1,2,4-oxadiazol-3-amine?
The InChIKey is WJFKNYBHUGZAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-9(2)12(10-7-5-4-6-8-10)14-11(13)15(3)16-12/h4-8H,1H2,2-3H3,(H2,13,14).
What are the key properties of 2-methyl-5-phenyl-5-prop-1-en-2-yl-1,2,4-oxadiazol-3-amine?
2-methyl-5-phenyl-5-prop-1-en-2-yl-1,2,4-oxadiazol-3-amine has a molecular weight of 217.27 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-phenyl-5-prop-1-en-2-yl-1,2,4-oxadiazol-3-amine is sourced from PubChem (CID 89115955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).