[5-[(5-fluoro-2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine

C10H9FN4O3S — CID 102630511

IUPAC[5-[(5-fluoro-2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
SMILESNCc1nnc(SCc2cc(F)ccc2[N+](=O)[O-])o1
InChIInChI=1S/C10H9FN4O3S/c11-7-1-2-8(15(16)17)6(3-7)5-19-10-14-13-9(4-12)18-10/h1-3H,4-5,12H2
InChIKeyLRSJIJCHEXJBEG-UHFFFAOYSA-N
MW284.27 g/mol
LogP1.87
Rot. Bonds5

About [5-[(5-fluoro-2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine

[5-[(5-fluoro-2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine (PubChem CID 102630511) has the molecular formula C10H9FN4O3S and a molecular weight of 284.27 g/mol. Its IUPAC name is [5-[(5-fluoro-2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine.

Molecular Properties

Compound Name[5-[(5-fluoro-2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
PubChem CID102630511
Molecular FormulaC10H9FN4O3S
Molecular Weight284.27 g/mol
Exact Mass284.04
IUPAC Name[5-[(5-fluoro-2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
SMILESNCc1nnc(SCc2cc(F)ccc2[N+](=O)[O-])o1
InChIInChI=1S/C10H9FN4O3S/c11-7-1-2-8(15(16)17)6(3-7)5-19-10-14-13-9(4-12)18-10/h1-3H,4-5,12H2
InChIKeyLRSJIJCHEXJBEG-UHFFFAOYSA-N
XLogP1.87
TPSA108.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[(5-fluoro-2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine?
The IUPAC name of [5-[(5-fluoro-2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine (CID 102630511) is [5-[(5-fluoro-2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine.
What is the SMILES notation for [5-[(5-fluoro-2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine?
The canonical SMILES for [5-[(5-fluoro-2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine is NCc1nnc(SCc2cc(F)ccc2[N+](=O)[O-])o1.
What is the InChIKey of [5-[(5-fluoro-2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine?
The InChIKey is LRSJIJCHEXJBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN4O3S/c11-7-1-2-8(15(16)17)6(3-7)5-19-10-14-13-9(4-12)18-10/h1-3H,4-5,12H2.
What are the key properties of [5-[(5-fluoro-2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine?
[5-[(5-fluoro-2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine has a molecular weight of 284.27 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(5-fluoro-2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine is sourced from PubChem (CID 102630511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).