4-[5-(4-nitro-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-3-yl]-1,2,5-oxadiazole-3-thione

C6H2N8O4S — CID 175646723

IUPAC4-[5-(4-nitro-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-3-yl]-1,2,5-oxadiazole-3-thione
SMILESO=[N+]([O-])c1nonc1-c1nc(-c2no[nH]c2=S)n[nH]1
InChIInChI=1S/C6H2N8O4S/c15-14(16)5-1(10-17-12-5)3-7-4(9-8-3)2-6(19)13-18-11-2/h(H,13,19)(H,7,8,9)
InChIKeyDTRNBHKJXJWUPL-UHFFFAOYSA-N
MW282.20 g/mol
LogP0.48
Rot. Bonds3

About 4-[5-(4-nitro-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-3-yl]-1,2,5-oxadiazole-3-thione

4-[5-(4-nitro-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-3-yl]-1,2,5-oxadiazole-3-thione (PubChem CID 175646723) has the molecular formula C6H2N8O4S and a molecular weight of 282.20 g/mol. Its IUPAC name is 4-[5-(4-nitro-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-3-yl]-1,2,5-oxadiazole-3-thione.

Molecular Properties

Compound Name4-[5-(4-nitro-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-3-yl]-1,2,5-oxadiazole-3-thione
PubChem CID175646723
Molecular FormulaC6H2N8O4S
Molecular Weight282.20 g/mol
Exact Mass281.99
IUPAC Name4-[5-(4-nitro-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-3-yl]-1,2,5-oxadiazole-3-thione
SMILESO=[N+]([O-])c1nonc1-c1nc(-c2no[nH]c2=S)n[nH]1
InChIInChI=1S/C6H2N8O4S/c15-14(16)5-1(10-17-12-5)3-7-4(9-8-3)2-6(19)13-18-11-2/h(H,13,19)(H,7,8,9)
InChIKeyDTRNBHKJXJWUPL-UHFFFAOYSA-N
XLogP0.48
TPSA165.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.20
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1,2,5-Oxadiazol-3-amine, 4,4'-(1H-1,2,4-triazole-3,5-diyl)bis-
CID 616587
3-Nitro-4-[5-(4-nitro-1,2,5-oxadiazol-3-yl)-4H-1,2,4-triazol-3-yl]-1,2,5-oxadiazole
CID 542732
3-Amino-4-(5-amino-1h-1,2,4-triazol-3-yl)-1,2,5-oxadiazole
CID 12007475
4-nitro-5-(5-nitro-1H-1,2,4-triazol-3-yl)-2H-triazole
CID 141751488
4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-amine
CID 141429527
3-Azido-4-[3-(4-azido-1,2,5-oxadiazol-3-yl)-1h-1,2,4-triazol-5-yl]-1,2,5-oxadiazole
CID 12142055
3,5-Bis(4-nitramino-1,2,5-oxadiazol-3-yl)-1,2,4-triazole
CID 129743798
4-(5-Amino-4h-1,2,4-triazol-3-yl)-1,2,5-oxadiazol-3-amine hydrochloride
CID 139599831
[3-amino-5-(4-nitramido-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-4-ium-4-yl]-nitroazanide
CID 168338783
bis(diaminomethylideneazanium);nitro-[5-(5-nitro-2H-triazol-4-yl)-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]azanide
CID 168339770
diaminomethylideneazanium;nitro-[3-(5-nitro-2H-triazol-4-yl)-1H-1,2,4-triazol-5-yl]azanide
CID 168339771
3-nitro-4-[5-[3-(4-nitro-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-5-yl]-1H-1,2,4-triazol-3-yl]-1,2,5-oxadiazole
CID 168343144

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-nitro-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-3-yl]-1,2,5-oxadiazole-3-thione?
The IUPAC name of 4-[5-(4-nitro-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-3-yl]-1,2,5-oxadiazole-3-thione (CID 175646723) is 4-[5-(4-nitro-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-3-yl]-1,2,5-oxadiazole-3-thione.
What is the SMILES notation for 4-[5-(4-nitro-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-3-yl]-1,2,5-oxadiazole-3-thione?
The canonical SMILES for 4-[5-(4-nitro-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-3-yl]-1,2,5-oxadiazole-3-thione is O=[N+]([O-])c1nonc1-c1nc(-c2no[nH]c2=S)n[nH]1.
What is the InChIKey of 4-[5-(4-nitro-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-3-yl]-1,2,5-oxadiazole-3-thione?
The InChIKey is DTRNBHKJXJWUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2N8O4S/c15-14(16)5-1(10-17-12-5)3-7-4(9-8-3)2-6(19)13-18-11-2/h(H,13,19)(H,7,8,9).
What are the key properties of 4-[5-(4-nitro-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-3-yl]-1,2,5-oxadiazole-3-thione?
4-[5-(4-nitro-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-3-yl]-1,2,5-oxadiazole-3-thione has a molecular weight of 282.20 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-nitro-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-3-yl]-1,2,5-oxadiazole-3-thione is sourced from PubChem (CID 175646723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).