5-(5-amino-2,3-dimethylphenyl)-1,2,4-oxadiazole-3-carboxamide

C11H12N4O2 — CID 102790237

IUPAC5-(5-amino-2,3-dimethylphenyl)-1,2,4-oxadiazole-3-carboxamide
SMILESCc1cc(N)cc(-c2nc(C(N)=O)no2)c1C
InChIInChI=1S/C11H12N4O2/c1-5-3-7(12)4-8(6(5)2)11-14-10(9(13)16)15-17-11/h3-4H,12H2,1-2H3,(H2,13,16)
InChIKeyBQSAUPVDPUYBCY-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.03
Rot. Bonds2

About 5-(5-amino-2,3-dimethylphenyl)-1,2,4-oxadiazole-3-carboxamide

5-(5-amino-2,3-dimethylphenyl)-1,2,4-oxadiazole-3-carboxamide (PubChem CID 102790237) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is 5-(5-amino-2,3-dimethylphenyl)-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name5-(5-amino-2,3-dimethylphenyl)-1,2,4-oxadiazole-3-carboxamide
PubChem CID102790237
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name5-(5-amino-2,3-dimethylphenyl)-1,2,4-oxadiazole-3-carboxamide
SMILESCc1cc(N)cc(-c2nc(C(N)=O)no2)c1C
InChIInChI=1S/C11H12N4O2/c1-5-3-7(12)4-8(6(5)2)11-14-10(9(13)16)15-17-11/h3-4H,12H2,1-2H3,(H2,13,16)
InChIKeyBQSAUPVDPUYBCY-UHFFFAOYSA-N
XLogP1.03
TPSA108.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)aniline
CID 63021546
5-(3-amino-2-methylphenyl)-1,2,4-oxadiazole-3-carboxamide
CID 102790109
3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4,5-dimethylaniline
CID 63019293
3-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-4,5-dimethylaniline
CID 55229788
3,4-dimethyl-5-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63021557
3-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-4,5-dimethylaniline
CID 63891693
3,4-dimethyl-5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63019469
3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)-4,5-dimethylaniline
CID 64982375
3-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4,5-dimethylaniline
CID 65133341
3-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-4,5-dimethylaniline
CID 116741164
3-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-4,5-dimethylaniline
CID 116740359
5-(2-chlorophenyl)-1,2,4-oxadiazole-3-carboxamide
CID 126666922

Frequently Asked Questions

What is the IUPAC name of 5-(5-amino-2,3-dimethylphenyl)-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of 5-(5-amino-2,3-dimethylphenyl)-1,2,4-oxadiazole-3-carboxamide (CID 102790237) is 5-(5-amino-2,3-dimethylphenyl)-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for 5-(5-amino-2,3-dimethylphenyl)-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for 5-(5-amino-2,3-dimethylphenyl)-1,2,4-oxadiazole-3-carboxamide is Cc1cc(N)cc(-c2nc(C(N)=O)no2)c1C.
What is the InChIKey of 5-(5-amino-2,3-dimethylphenyl)-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is BQSAUPVDPUYBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-5-3-7(12)4-8(6(5)2)11-14-10(9(13)16)15-17-11/h3-4H,12H2,1-2H3,(H2,13,16).
What are the key properties of 5-(5-amino-2,3-dimethylphenyl)-1,2,4-oxadiazole-3-carboxamide?
5-(5-amino-2,3-dimethylphenyl)-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 232.24 g/mol, XLogP of 1.03, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-amino-2,3-dimethylphenyl)-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 102790237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).