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

C13H13N5O2 — CID 82896198

IUPAC4-methoxy-2-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCOc1ccc(N)c(-c2nc(-c3cncn3C)no2)c1
InChIInChI=1S/C13H13N5O2/c1-18-7-15-6-11(18)12-16-13(20-17-12)9-5-8(19-2)3-4-10(9)14/h3-7H,14H2,1-2H3
InChIKeyXXHZRRWCBMOOEN-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.73
Rot. Bonds3

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

4-methoxy-2-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 82896198) has the molecular formula C13H13N5O2 and a molecular weight of 271.28 g/mol. Its IUPAC name is 4-methoxy-2-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name4-methoxy-2-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID82896198
Molecular FormulaC13H13N5O2
Molecular Weight271.28 g/mol
Exact Mass271.11
IUPAC Name4-methoxy-2-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCOc1ccc(N)c(-c2nc(-c3cncn3C)no2)c1
InChIInChI=1S/C13H13N5O2/c1-18-7-15-6-11(18)12-16-13(20-17-12)9-5-8(19-2)3-4-10(9)14/h3-7H,14H2,1-2H3
InChIKeyXXHZRRWCBMOOEN-UHFFFAOYSA-N
XLogP1.73
TPSA91.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 82895537
4-methoxy-2-(3-propyl-1,2,4-oxadiazol-5-yl)aniline
CID 115411779
2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-4-methoxyaniline
CID 115411790
2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methoxyaniline
CID 113305047
3-methyl-4-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106526519
4-bromo-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 62072815
4-methoxy-2-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 116741295
2-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-methoxyaniline
CID 115411738
4-methoxy-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 115411882
4-methoxy-2-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 115411856
5-methoxy-2-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)aniline
CID 115411776
4-methoxy-2-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 115411911

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 4-methoxy-2-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline (CID 82896198) is 4-methoxy-2-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 4-methoxy-2-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 4-methoxy-2-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline is COc1ccc(N)c(-c2nc(-c3cncn3C)no2)c1.
What is the InChIKey of 4-methoxy-2-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is XXHZRRWCBMOOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2/c1-18-7-15-6-11(18)12-16-13(20-17-12)9-5-8(19-2)3-4-10(9)14/h3-7H,14H2,1-2H3.
What are the key properties of 4-methoxy-2-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline?
4-methoxy-2-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 271.28 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 82896198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).