3-[(E)-2-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline

C14H13N5O — CID 82896372

IUPAC3-[(E)-2-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline
SMILESCn1cncc1-c1noc(/C=C/c2cccc(N)c2)n1
InChIInChI=1S/C14H13N5O/c1-19-9-16-8-12(19)14-17-13(20-18-14)6-5-10-3-2-4-11(15)7-10/h2-9H,15H2,1H3/b6-5+
InChIKeyFODBYBFZKUNLHO-AATRIKPKSA-N
MW267.29 g/mol
LogP2.22
Rot. Bonds3

About 3-[(E)-2-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline

3-[(E)-2-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline (PubChem CID 82896372) has the molecular formula C14H13N5O and a molecular weight of 267.29 g/mol. Its IUPAC name is 3-[(E)-2-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline.

Molecular Properties

Compound Name3-[(E)-2-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline
PubChem CID82896372
Molecular FormulaC14H13N5O
Molecular Weight267.29 g/mol
Exact Mass267.11
IUPAC Name3-[(E)-2-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline
SMILESCn1cncc1-c1noc(/C=C/c2cccc(N)c2)n1
InChIInChI=1S/C14H13N5O/c1-19-9-16-8-12(19)14-17-13(20-18-14)6-5-10-3-2-4-11(15)7-10/h2-9H,15H2,1H3/b6-5+
InChIKeyFODBYBFZKUNLHO-AATRIKPKSA-N
XLogP2.22
TPSA82.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline?
The IUPAC name of 3-[(E)-2-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline (CID 82896372) is 3-[(E)-2-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline.
What is the SMILES notation for 3-[(E)-2-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline?
The canonical SMILES for 3-[(E)-2-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline is Cn1cncc1-c1noc(/C=C/c2cccc(N)c2)n1.
What is the InChIKey of 3-[(E)-2-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline?
The InChIKey is FODBYBFZKUNLHO-AATRIKPKSA-N. The full InChI is InChI=1S/C14H13N5O/c1-19-9-16-8-12(19)14-17-13(20-18-14)6-5-10-3-2-4-11(15)7-10/h2-9H,15H2,1H3/b6-5+.
What are the key properties of 3-[(E)-2-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline?
3-[(E)-2-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline has a molecular weight of 267.29 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline is sourced from PubChem (CID 82896372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).