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

C9H7FN4O2 — CID 89088606

IUPAC3-(3-amino-4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide
SMILESNC(=O)c1nc(-c2ccc(F)c(N)c2)no1
InChIInChI=1S/C9H7FN4O2/c10-5-2-1-4(3-6(5)11)8-13-9(7(12)15)16-14-8/h1-3H,11H2,(H2,12,15)
InChIKeyKHMTWOYKZBNYIM-UHFFFAOYSA-N
MW222.18 g/mol
LogP0.56
Rot. Bonds2

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

3-(3-amino-4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 89088606) has the molecular formula C9H7FN4O2 and a molecular weight of 222.18 g/mol. Its IUPAC name is 3-(3-amino-4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-(3-amino-4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID89088606
Molecular FormulaC9H7FN4O2
Molecular Weight222.18 g/mol
Exact Mass222.06
IUPAC Name3-(3-amino-4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide
SMILESNC(=O)c1nc(-c2ccc(F)c(N)c2)no1
InChIInChI=1S/C9H7FN4O2/c10-5-2-1-4(3-6(5)11)8-13-9(7(12)15)16-14-8/h1-3H,11H2,(H2,12,15)
InChIKeyKHMTWOYKZBNYIM-UHFFFAOYSA-N
XLogP0.56
TPSA108.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.18
LogP ≤ 50.56
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

4-(5-Tert-butyl-1,2,4-oxadiazol-3-yl)aniline
CID 12056873
4-(5-Ethyl-1,2,4-oxadiazol-3-yl)aniline
CID 11344484
4-(5-Methyl-1,2,4-oxadiazol-3-yl)aniline
CID 18188176
3-(3-Nitrophenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 550571
N-[3-[(2R,5S)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-3-methyl-1,2,4-oxadiazole-5-carboxamide
CID 118307904
N-[3-[(2R,5R)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-5-methyl-1,2,4-oxadiazole-3-carboxamide
CID 118307989
3-(5-Methyl-1,2,4-oxadiazol-3-yl)aniline
CID 11423869
1-(4-Fluorophenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]urea
CID 2996952
3-(2-Oxo-2-((3-(trifluoromethyl)phenyl)amino)ethyl)-1,2,4-oxadiazole-5-carboxamide
CID 45491875
3-(3-Isocyanatophenyl)-5-methyl-1,2,4-oxadiazole
CID 4961263
2-(5-Methyl-1,2,4-oxadiazol-3-yl)aniline
CID 12908873
3-(5-(Trifluoromethyl)-1,2,4-oxadiazol-3-yl)aniline
CID 20297549

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-(3-amino-4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide (CID 89088606) is 3-(3-amino-4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-(3-amino-4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-(3-amino-4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide is NC(=O)c1nc(-c2ccc(F)c(N)c2)no1.
What is the InChIKey of 3-(3-amino-4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is KHMTWOYKZBNYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN4O2/c10-5-2-1-4(3-6(5)11)8-13-9(7(12)15)16-14-8/h1-3H,11H2,(H2,12,15).
What are the key properties of 3-(3-amino-4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide?
3-(3-amino-4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 222.18 g/mol, XLogP of 0.56, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 89088606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).