3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1,2,4-oxadiazol-5-amine

C11H11N3OS — CID 21448221

IUPAC3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1,2,4-oxadiazol-5-amine
SMILESCSc1ccc(/C=C/c2noc(N)n2)cc1
InChIInChI=1S/C11H11N3OS/c1-16-9-5-2-8(3-6-9)4-7-10-13-11(12)15-14-10/h2-7H,1H3,(H2,12,13,14)/b7-4+
InChIKeyGQWYFWOWZZEYHE-QPJJXVBHSA-N
MW233.30 g/mol
LogP2.54
Rot. Bonds3

About 3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1,2,4-oxadiazol-5-amine

3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1,2,4-oxadiazol-5-amine (PubChem CID 21448221) has the molecular formula C11H11N3OS and a molecular weight of 233.30 g/mol. Its IUPAC name is 3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1,2,4-oxadiazol-5-amine.

Molecular Properties

Compound Name3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1,2,4-oxadiazol-5-amine
PubChem CID21448221
Molecular FormulaC11H11N3OS
Molecular Weight233.30 g/mol
Exact Mass233.06
IUPAC Name3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1,2,4-oxadiazol-5-amine
SMILESCSc1ccc(/C=C/c2noc(N)n2)cc1
InChIInChI=1S/C11H11N3OS/c1-16-9-5-2-8(3-6-9)4-7-10-13-11(12)15-14-10/h2-7H,1H3,(H2,12,13,14)/b7-4+
InChIKeyGQWYFWOWZZEYHE-QPJJXVBHSA-N
XLogP2.54
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1,2,4-oxadiazol-5-amine?
The IUPAC name of 3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1,2,4-oxadiazol-5-amine (CID 21448221) is 3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1,2,4-oxadiazol-5-amine.
What is the SMILES notation for 3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1,2,4-oxadiazol-5-amine?
The canonical SMILES for 3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1,2,4-oxadiazol-5-amine is CSc1ccc(/C=C/c2noc(N)n2)cc1.
What is the InChIKey of 3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1,2,4-oxadiazol-5-amine?
The InChIKey is GQWYFWOWZZEYHE-QPJJXVBHSA-N. The full InChI is InChI=1S/C11H11N3OS/c1-16-9-5-2-8(3-6-9)4-7-10-13-11(12)15-14-10/h2-7H,1H3,(H2,12,13,14)/b7-4+.
What are the key properties of 3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1,2,4-oxadiazol-5-amine?
3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1,2,4-oxadiazol-5-amine has a molecular weight of 233.30 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1,2,4-oxadiazol-5-amine is sourced from PubChem (CID 21448221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).