3-(4,5-dinitro-1H-pyrazol-3-yl)-5-nitro-1H-1,2,4-triazole

C5H2N8O6 — CID 136798500

IUPAC3-(4,5-dinitro-1H-pyrazol-3-yl)-5-nitro-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1nc(-c2n[nH]c([N+](=O)[O-])c2[N+](=O)[O-])n[nH]1
InChIInChI=1S/C5H2N8O6/c14-11(15)2-1(7-9-4(2)12(16)17)3-6-5(10-8-3)13(18)19/h(H,7,9)(H,6,8,10)
InChIKeyRUFHTWFQCPPQGD-UHFFFAOYSA-N
MW270.12 g/mol
LogP-0.08
Rot. Bonds4

About 3-(4,5-dinitro-1H-pyrazol-3-yl)-5-nitro-1H-1,2,4-triazole

3-(4,5-dinitro-1H-pyrazol-3-yl)-5-nitro-1H-1,2,4-triazole (PubChem CID 136798500) has the molecular formula C5H2N8O6 and a molecular weight of 270.12 g/mol. Its IUPAC name is 3-(4,5-dinitro-1H-pyrazol-3-yl)-5-nitro-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(4,5-dinitro-1H-pyrazol-3-yl)-5-nitro-1H-1,2,4-triazole
PubChem CID136798500
Molecular FormulaC5H2N8O6
Molecular Weight270.12 g/mol
Exact Mass270.01
IUPAC Name3-(4,5-dinitro-1H-pyrazol-3-yl)-5-nitro-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1nc(-c2n[nH]c([N+](=O)[O-])c2[N+](=O)[O-])n[nH]1
InChIInChI=1S/C5H2N8O6/c14-11(15)2-1(7-9-4(2)12(16)17)3-6-5(10-8-3)13(18)19/h(H,7,9)(H,6,8,10)
InChIKeyRUFHTWFQCPPQGD-UHFFFAOYSA-N
XLogP-0.08
TPSA199.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.12
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

sodium;3,5-dinitro-1H-1,2,4-triazole;hydride
CID 173200248
(E)-bis(5-nitro-1H-1,2,4-triazol-3-yl)diazene
CID 177464039
4-(3,5-dinitro-1H-pyrazol-4-yl)-3,5-dinitro-1H-pyrazole;hydrate
CID 139179043
3,4-dibromo-5-nitro-1H-pyrazole
CID 135563619
4-nitro-3,5-bis(1H-pyrazol-4-yl)-1H-pyrazole
CID 3112996
6-methyl-3-nitro-2H-indazole
CID 135883511
4-nitro-1H-pyrazole-3,5-diamine
CID 3902379
2,4-dichloro-5-nitro-1H-imidazole
CID 135400176
(3,5-dinitro-1H-pyrazol-4-yl) nitrate
CID 141398789
3-nitro-2,4-dihydropyrazolo[4,3-c]pyrazol-6-amine
CID 135582783
3-benzylsulfonyl-5-nitro-1H-1,2,4-triazole
CID 137172466
azanium;tin(4+);2,4,5-trinitro-1H-imidazole
CID 175801703

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dinitro-1H-pyrazol-3-yl)-5-nitro-1H-1,2,4-triazole?
The IUPAC name of 3-(4,5-dinitro-1H-pyrazol-3-yl)-5-nitro-1H-1,2,4-triazole (CID 136798500) is 3-(4,5-dinitro-1H-pyrazol-3-yl)-5-nitro-1H-1,2,4-triazole.
What is the SMILES notation for 3-(4,5-dinitro-1H-pyrazol-3-yl)-5-nitro-1H-1,2,4-triazole?
The canonical SMILES for 3-(4,5-dinitro-1H-pyrazol-3-yl)-5-nitro-1H-1,2,4-triazole is O=[N+]([O-])c1nc(-c2n[nH]c([N+](=O)[O-])c2[N+](=O)[O-])n[nH]1.
What is the InChIKey of 3-(4,5-dinitro-1H-pyrazol-3-yl)-5-nitro-1H-1,2,4-triazole?
The InChIKey is RUFHTWFQCPPQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2N8O6/c14-11(15)2-1(7-9-4(2)12(16)17)3-6-5(10-8-3)13(18)19/h(H,7,9)(H,6,8,10).
What are the key properties of 3-(4,5-dinitro-1H-pyrazol-3-yl)-5-nitro-1H-1,2,4-triazole?
3-(4,5-dinitro-1H-pyrazol-3-yl)-5-nitro-1H-1,2,4-triazole has a molecular weight of 270.12 g/mol, XLogP of -0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dinitro-1H-pyrazol-3-yl)-5-nitro-1H-1,2,4-triazole is sourced from PubChem (CID 136798500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).