2-[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]-5-methoxyaniline

C12H11N5O2 — CID 137011816

IUPAC2-[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]-5-methoxyaniline
SMILESCOc1ccc(-c2nc(-c3ncc[nH]3)no2)c(N)c1
InChIInChI=1S/C12H11N5O2/c1-18-7-2-3-8(9(13)6-7)12-16-11(17-19-12)10-14-4-5-15-10/h2-6H,13H2,1H3,(H,14,15)
InChIKeyQXEZSWKZEURIRA-UHFFFAOYSA-N
MW257.25 g/mol
LogP1.72
Rot. Bonds3

About 2-[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]-5-methoxyaniline

2-[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]-5-methoxyaniline (PubChem CID 137011816) has the molecular formula C12H11N5O2 and a molecular weight of 257.25 g/mol. Its IUPAC name is 2-[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]-5-methoxyaniline.

Molecular Properties

Compound Name2-[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]-5-methoxyaniline
PubChem CID137011816
Molecular FormulaC12H11N5O2
Molecular Weight257.25 g/mol
Exact Mass257.09
IUPAC Name2-[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]-5-methoxyaniline
SMILESCOc1ccc(-c2nc(-c3ncc[nH]3)no2)c(N)c1
InChIInChI=1S/C12H11N5O2/c1-18-7-2-3-8(9(13)6-7)12-16-11(17-19-12)10-14-4-5-15-10/h2-6H,13H2,1H3,(H,14,15)
InChIKeyQXEZSWKZEURIRA-UHFFFAOYSA-N
XLogP1.72
TPSA102.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-2-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)aniline
CID 115411776
5-methoxy-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 136984514
5-methoxy-2-(3-propyl-1,2,4-oxadiazol-5-yl)aniline
CID 113305049
2-(2-bromo-5-methoxyphenyl)-1H-imidazole
CID 91367579
2-[2-(4-methoxyphenyl)phenyl]-1H-imidazole
CID 11736810
3-(1H-imidazol-2-yl)-5-methyl-1,2,4-oxadiazole
CID 137219999
5-(4-methoxy-2-methylphenyl)-3-(1H-pyrrolo[3,2-c]pyridin-4-yl)-1,2,4-oxadiazole
CID 154756384
5-methoxy-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 115411805
2-[2-(furan-3-yl)-5-methoxyphenyl]-1H-imidazole
CID 91520230
5-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-amine
CID 63691181
5-(2-amino-4-methoxyphenyl)-N-cyclopropyl-1,2,4-oxadiazole-3-carboxamide
CID 102790988
2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-4-methoxyaniline
CID 115411790

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]-5-methoxyaniline?
The IUPAC name of 2-[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]-5-methoxyaniline (CID 137011816) is 2-[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]-5-methoxyaniline.
What is the SMILES notation for 2-[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]-5-methoxyaniline?
The canonical SMILES for 2-[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]-5-methoxyaniline is COc1ccc(-c2nc(-c3ncc[nH]3)no2)c(N)c1.
What is the InChIKey of 2-[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]-5-methoxyaniline?
The InChIKey is QXEZSWKZEURIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O2/c1-18-7-2-3-8(9(13)6-7)12-16-11(17-19-12)10-14-4-5-15-10/h2-6H,13H2,1H3,(H,14,15).
What are the key properties of 2-[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]-5-methoxyaniline?
2-[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]-5-methoxyaniline has a molecular weight of 257.25 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]-5-methoxyaniline is sourced from PubChem (CID 137011816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).