5-(5-nitro-1H-1,2,4-triazol-3-yl)-2H-tetrazole

C3H2N8O2 — CID 136726292

IUPAC5-(5-nitro-1H-1,2,4-triazol-3-yl)-2H-tetrazole
SMILESO=[N+]([O-])c1nc(-c2nn[nH]n2)n[nH]1
InChIInChI=1S/C3H2N8O2/c12-11(13)3-4-1(5-8-3)2-6-9-10-7-2/h(H,4,5,8)(H,6,7,9,10)
InChIKeyMRONQGGZMDSGNE-UHFFFAOYSA-N
MW182.10 g/mol
LogP-1.11
Rot. Bonds2

About 5-(5-nitro-1H-1,2,4-triazol-3-yl)-2H-tetrazole

5-(5-nitro-1H-1,2,4-triazol-3-yl)-2H-tetrazole (PubChem CID 136726292) has the molecular formula C3H2N8O2 and a molecular weight of 182.10 g/mol. Its IUPAC name is 5-(5-nitro-1H-1,2,4-triazol-3-yl)-2H-tetrazole.

Molecular Properties

Compound Name5-(5-nitro-1H-1,2,4-triazol-3-yl)-2H-tetrazole
PubChem CID136726292
Molecular FormulaC3H2N8O2
Molecular Weight182.10 g/mol
Exact Mass182.03
IUPAC Name5-(5-nitro-1H-1,2,4-triazol-3-yl)-2H-tetrazole
SMILESO=[N+]([O-])c1nc(-c2nn[nH]n2)n[nH]1
InChIInChI=1S/C3H2N8O2/c12-11(13)3-4-1(5-8-3)2-6-9-10-7-2/h(H,4,5,8)(H,6,7,9,10)
InChIKeyMRONQGGZMDSGNE-UHFFFAOYSA-N
XLogP-1.11
TPSA139.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.10
LogP ≤ 5-1.11
H-Bond Donors ≤ 52
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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Related Compounds

5,5'-dinitro-2H,2'H-3,3'-bi-1,2,4-triazole
CID 135399032
5,5'-Diamino-4,4'-dinitramino-3,3'-bi-1,2,4-triazole
CID 132600863
5-Nitro-3-trinitromethyl-1h-[1,2,4]triazole
CID 136703054
Bis(5-trinitromethyl-1h-[1,2,4]triazol-3-yl)diazene
CID 136703055
3-Nitro-5-(5-Nitrimino-1,2,4-triazol-3-yl)-1,2,4-1H-triazole
CID 139159659
5-Trinitromethyl-3-nitraminotriazole
CID 139177769
5-(2H-tetrazol-5-yl)-1H-1,2,4-triazol-3-amine
CID 102443089
5-(5-azido-1H-1,2,4-triazol-3-yl)-2H-tetrazole
CID 136726291
(E)-bis[5-(trinitromethyl)-1H-1,2,4-triazol-3-yl]diazene
CID 137316236
nitro-[3-(5-nitroazanidyl-1H-1,2,4-triazol-4-ium-3-yl)-1H-1,2,4-triazol-4-ium-5-yl]azanide;dihydrate
CID 139114666
5-(trinitromethyl)-3-[5-(trinitromethyl)-1H-1,2,4-triazol-3-yl]-1H-1,2,4-triazole;dihydrate
CID 139178290
5,5-Bis(3,4-diaminotriazolium) nitrate
CID 168339468

Frequently Asked Questions

What is the IUPAC name of 5-(5-nitro-1H-1,2,4-triazol-3-yl)-2H-tetrazole?
The IUPAC name of 5-(5-nitro-1H-1,2,4-triazol-3-yl)-2H-tetrazole (CID 136726292) is 5-(5-nitro-1H-1,2,4-triazol-3-yl)-2H-tetrazole.
What is the SMILES notation for 5-(5-nitro-1H-1,2,4-triazol-3-yl)-2H-tetrazole?
The canonical SMILES for 5-(5-nitro-1H-1,2,4-triazol-3-yl)-2H-tetrazole is O=[N+]([O-])c1nc(-c2nn[nH]n2)n[nH]1.
What is the InChIKey of 5-(5-nitro-1H-1,2,4-triazol-3-yl)-2H-tetrazole?
The InChIKey is MRONQGGZMDSGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2N8O2/c12-11(13)3-4-1(5-8-3)2-6-9-10-7-2/h(H,4,5,8)(H,6,7,9,10).
What are the key properties of 5-(5-nitro-1H-1,2,4-triazol-3-yl)-2H-tetrazole?
5-(5-nitro-1H-1,2,4-triazol-3-yl)-2H-tetrazole has a molecular weight of 182.10 g/mol, XLogP of -1.11, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-nitro-1H-1,2,4-triazol-3-yl)-2H-tetrazole is sourced from PubChem (CID 136726292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).