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

C6HN9O6 — CID 542732

IUPAC3-nitro-4-[3-(4-nitro-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-5-yl]-1,2,5-oxadiazole
SMILESO=[N+]([O-])c1nonc1-c1n[nH]c(-c2nonc2[N+](=O)[O-])n1
InChIInChI=1S/C6HN9O6/c16-14(17)5-1(10-20-12-5)3-7-4(9-8-3)2-6(15(18)19)13-21-11-2/h(H,7,8,9)
InChIKeyHBIYTQUIZPGKSU-UHFFFAOYSA-N
MW295.13 g/mol
LogP-0.28
Rot. Bonds4

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

3-nitro-4-[3-(4-nitro-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-5-yl]-1,2,5-oxadiazole (PubChem CID 542732) has the molecular formula C6HN9O6 and a molecular weight of 295.13 g/mol. Its IUPAC name is 3-nitro-4-[3-(4-nitro-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-5-yl]-1,2,5-oxadiazole.

Molecular Properties

Compound Name3-nitro-4-[3-(4-nitro-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-5-yl]-1,2,5-oxadiazole
PubChem CID542732
Molecular FormulaC6HN9O6
Molecular Weight295.13 g/mol
Exact Mass295.00
IUPAC Name3-nitro-4-[3-(4-nitro-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-5-yl]-1,2,5-oxadiazole
SMILESO=[N+]([O-])c1nonc1-c1n[nH]c(-c2nonc2[N+](=O)[O-])n1
InChIInChI=1S/C6HN9O6/c16-14(17)5-1(10-20-12-5)3-7-4(9-8-3)2-6(15(18)19)13-21-11-2/h(H,7,8,9)
InChIKeyHBIYTQUIZPGKSU-UHFFFAOYSA-N
XLogP-0.28
TPSA205.69 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.13
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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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Related Compounds

4-[5-(4-methyl-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-amine
CID 659720
1,2,5-Oxadiazol-3-amine, 4,4'-(1H-1,2,4-triazole-3,5-diyl)bis-
CID 616587
4H-1,2,4-Triazole, 3-(4-amino-3-furazanyl)-5-(4-amino-3-furazanylmethyl)-
CID 606009
4,4'-Bis[3-(fluorodinitromethyl)-1h-1,2,4-triazol-5-yl]azofurazan
CID 146048399
1H-1,2,4-Triazole, 1-methyl-3,5-bis(4-nitro-3-furazanyl)-
CID 536882
3-Amino-4-(5-amino-1h-1,2,4-triazol-3-yl)-1,2,5-oxadiazole
CID 12007475
4-(5-Methyl-1,2,4-triazol-3-yl)furazan-3-amine
CID 58778287
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
1,2,4-Triazole, 3,5-di(4-amino-3-furazanyl)-1-methyl-
CID 595628
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
4-[5-(4-Amino-1,2,5-oxadiazol-3-yl)-4-methyl-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-amine
CID 403296

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[3-(4-nitro-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-5-yl]-1,2,5-oxadiazole?
The IUPAC name of 3-nitro-4-[3-(4-nitro-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-5-yl]-1,2,5-oxadiazole (CID 542732) is 3-nitro-4-[3-(4-nitro-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-5-yl]-1,2,5-oxadiazole.
What is the SMILES notation for 3-nitro-4-[3-(4-nitro-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-5-yl]-1,2,5-oxadiazole?
The canonical SMILES for 3-nitro-4-[3-(4-nitro-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-5-yl]-1,2,5-oxadiazole is O=[N+]([O-])c1nonc1-c1n[nH]c(-c2nonc2[N+](=O)[O-])n1.
What is the InChIKey of 3-nitro-4-[3-(4-nitro-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-5-yl]-1,2,5-oxadiazole?
The InChIKey is HBIYTQUIZPGKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HN9O6/c16-14(17)5-1(10-20-12-5)3-7-4(9-8-3)2-6(15(18)19)13-21-11-2/h(H,7,8,9).
What are the key properties of 3-nitro-4-[3-(4-nitro-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-5-yl]-1,2,5-oxadiazole?
3-nitro-4-[3-(4-nitro-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-5-yl]-1,2,5-oxadiazole has a molecular weight of 295.13 g/mol, XLogP of -0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[3-(4-nitro-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-5-yl]-1,2,5-oxadiazole is sourced from PubChem (CID 542732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).