4-[4-(4-methyl-1,2,5-oxadiazol-3-yl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-1,2,5-oxadiazol-3-amine

C7H5N7O4 — CID 122539586

IUPAC4-[4-(4-methyl-1,2,5-oxadiazol-3-yl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-1,2,5-oxadiazol-3-amine
SMILESCc1nonc1-c1c(-c2nonc2N)no[n+]1[O-]
InChIInChI=1S/C7H5N7O4/c1-2-3(10-16-9-2)6-4(12-18-14(6)15)5-7(8)13-17-11-5/h1H3,(H2,8,13)
InChIKeyZJRGCVQZRNVNLD-UHFFFAOYSA-N
MW251.16 g/mol
LogP-0.70
Rot. Bonds2

About 4-[4-(4-methyl-1,2,5-oxadiazol-3-yl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-1,2,5-oxadiazol-3-amine

4-[4-(4-methyl-1,2,5-oxadiazol-3-yl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-1,2,5-oxadiazol-3-amine (PubChem CID 122539586) has the molecular formula C7H5N7O4 and a molecular weight of 251.16 g/mol. Its IUPAC name is 4-[4-(4-methyl-1,2,5-oxadiazol-3-yl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-1,2,5-oxadiazol-3-amine.

Molecular Properties

Compound Name4-[4-(4-methyl-1,2,5-oxadiazol-3-yl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-1,2,5-oxadiazol-3-amine
PubChem CID122539586
Molecular FormulaC7H5N7O4
Molecular Weight251.16 g/mol
Exact Mass251.04
IUPAC Name4-[4-(4-methyl-1,2,5-oxadiazol-3-yl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-1,2,5-oxadiazol-3-amine
SMILESCc1nonc1-c1c(-c2nonc2N)no[n+]1[O-]
InChIInChI=1S/C7H5N7O4/c1-2-3(10-16-9-2)6-4(12-18-14(6)15)5-7(8)13-17-11-5/h1H3,(H2,8,13)
InChIKeyZJRGCVQZRNVNLD-UHFFFAOYSA-N
XLogP-0.70
TPSA156.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.16
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methyl-1,2,5-oxadiazol-3-yl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-1,2,5-oxadiazol-3-amine?
The IUPAC name of 4-[4-(4-methyl-1,2,5-oxadiazol-3-yl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-1,2,5-oxadiazol-3-amine (CID 122539586) is 4-[4-(4-methyl-1,2,5-oxadiazol-3-yl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-1,2,5-oxadiazol-3-amine.
What is the SMILES notation for 4-[4-(4-methyl-1,2,5-oxadiazol-3-yl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-1,2,5-oxadiazol-3-amine?
The canonical SMILES for 4-[4-(4-methyl-1,2,5-oxadiazol-3-yl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-1,2,5-oxadiazol-3-amine is Cc1nonc1-c1c(-c2nonc2N)no[n+]1[O-].
What is the InChIKey of 4-[4-(4-methyl-1,2,5-oxadiazol-3-yl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-1,2,5-oxadiazol-3-amine?
The InChIKey is ZJRGCVQZRNVNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N7O4/c1-2-3(10-16-9-2)6-4(12-18-14(6)15)5-7(8)13-17-11-5/h1H3,(H2,8,13).
What are the key properties of 4-[4-(4-methyl-1,2,5-oxadiazol-3-yl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-1,2,5-oxadiazol-3-amine?
4-[4-(4-methyl-1,2,5-oxadiazol-3-yl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-1,2,5-oxadiazol-3-amine has a molecular weight of 251.16 g/mol, XLogP of -0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methyl-1,2,5-oxadiazol-3-yl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-1,2,5-oxadiazol-3-amine is sourced from PubChem (CID 122539586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).