nitro-[3-(5-nitro-1H-1,2,4-triazol-4-ium-3-yl)-1H-1,2,4-triazol-5-yl]azanide;tetrahydrate

C4H11N9O8 — CID 139159659

IUPACnitro-[3-(5-nitro-1H-1,2,4-triazol-4-ium-3-yl)-1H-1,2,4-triazol-5-yl]azanide;tetrahydrate
SMILESO.O.O.O.O=[N+]([O-])[N-]c1nc(-c2n[nH]c([N+](=O)[O-])[nH+]2)n[nH]1
InChIInChI=1S/C4H2N9O4.4H2O/c14-12(15)4-6-2(8-10-4)1-5-3(9-7-1)11-13(16)17;;;;/h(H2-,5,6,7,8,9,10,11);4*1H2/q-1;;;;/p+1
InChIKeyHGUBOMUDCWQEPS-UHFFFAOYSA-O
MW313.19 g/mol
LogP-4.18
Rot. Bonds4

About nitro-[3-(5-nitro-1H-1,2,4-triazol-4-ium-3-yl)-1H-1,2,4-triazol-5-yl]azanide;tetrahydrate

nitro-[3-(5-nitro-1H-1,2,4-triazol-4-ium-3-yl)-1H-1,2,4-triazol-5-yl]azanide;tetrahydrate (PubChem CID 139159659) has the molecular formula C4H11N9O8 and a molecular weight of 313.19 g/mol. Its IUPAC name is nitro-[3-(5-nitro-1H-1,2,4-triazol-4-ium-3-yl)-1H-1,2,4-triazol-5-yl]azanide;tetrahydrate.

Molecular Properties

Compound Namenitro-[3-(5-nitro-1H-1,2,4-triazol-4-ium-3-yl)-1H-1,2,4-triazol-5-yl]azanide;tetrahydrate
PubChem CID139159659
Molecular FormulaC4H11N9O8
Molecular Weight313.19 g/mol
Exact Mass313.07
IUPAC Namenitro-[3-(5-nitro-1H-1,2,4-triazol-4-ium-3-yl)-1H-1,2,4-triazol-5-yl]azanide;tetrahydrate
SMILESO.O.O.O.O=[N+]([O-])[N-]c1nc(-c2n[nH]c([N+](=O)[O-])[nH+]2)n[nH]1
InChIInChI=1S/C4H2N9O4.4H2O/c14-12(15)4-6-2(8-10-4)1-5-3(9-7-1)11-13(16)17;;;;/h(H2-,5,6,7,8,9,10,11);4*1H2/q-1;;;;/p+1
InChIKeyHGUBOMUDCWQEPS-UHFFFAOYSA-O
XLogP-4.18
TPSA310.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 5-4.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze nitro-[3-(5-nitro-1H-1,2,4-triazol-4-ium-3-yl)-1H-1,2,4-triazol-5-yl]azanide;tetrahydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of nitro-[3-(5-nitro-1H-1,2,4-triazol-4-ium-3-yl)-1H-1,2,4-triazol-5-yl]azanide;tetrahydrate?
The IUPAC name of nitro-[3-(5-nitro-1H-1,2,4-triazol-4-ium-3-yl)-1H-1,2,4-triazol-5-yl]azanide;tetrahydrate (CID 139159659) is nitro-[3-(5-nitro-1H-1,2,4-triazol-4-ium-3-yl)-1H-1,2,4-triazol-5-yl]azanide;tetrahydrate.
What is the SMILES notation for nitro-[3-(5-nitro-1H-1,2,4-triazol-4-ium-3-yl)-1H-1,2,4-triazol-5-yl]azanide;tetrahydrate?
The canonical SMILES for nitro-[3-(5-nitro-1H-1,2,4-triazol-4-ium-3-yl)-1H-1,2,4-triazol-5-yl]azanide;tetrahydrate is O.O.O.O.O=[N+]([O-])[N-]c1nc(-c2n[nH]c([N+](=O)[O-])[nH+]2)n[nH]1.
What is the InChIKey of nitro-[3-(5-nitro-1H-1,2,4-triazol-4-ium-3-yl)-1H-1,2,4-triazol-5-yl]azanide;tetrahydrate?
The InChIKey is HGUBOMUDCWQEPS-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H2N9O4.4H2O/c14-12(15)4-6-2(8-10-4)1-5-3(9-7-1)11-13(16)17;;;;/h(H2-,5,6,7,8,9,10,11);4*1H2/q-1;;;;/p+1.
What are the key properties of nitro-[3-(5-nitro-1H-1,2,4-triazol-4-ium-3-yl)-1H-1,2,4-triazol-5-yl]azanide;tetrahydrate?
nitro-[3-(5-nitro-1H-1,2,4-triazol-4-ium-3-yl)-1H-1,2,4-triazol-5-yl]azanide;tetrahydrate has a molecular weight of 313.19 g/mol, XLogP of -4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for nitro-[3-(5-nitro-1H-1,2,4-triazol-4-ium-3-yl)-1H-1,2,4-triazol-5-yl]azanide;tetrahydrate is sourced from PubChem (CID 139159659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).