azanium tetrakis(3,5-dinitro-1,2,4-triazol-1-yl)boranuide

C8H4BN21O16 — CID 131735309

IUPACazanium tetrakis(3,5-dinitro-1,2,4-triazol-1-yl)boranuide
SMILESO=[N+]([O-])c1nc([N+](=O)[O-])n([B-](n2nc([N+](=O)[O-])nc2[N+](=O)[O-])(n2nc([N+](=O)[O-])nc2[N+](=O)[O-])n2nc([N+](=O)[O-])nc2[N+](=O)[O-])n1.[NH4+]
InChIInChI=1S/C8BN20O16.H3N/c30-22(31)1-10-5(26(38)39)18(14-1)9(19-6(27(40)41)11-2(15-19)23(32)33,20-7(28(42)43)12-3(16-20)24(34)35)21-8(29(44)45)13-4(17-21)25(36)37;/h;1H3/q-1;/p+1
InChIKeyKZVCUMYVTVNYBZ-UHFFFAOYSA-O
MW661.06 g/mol
LogP-2.38
Rot. Bonds12

About azanium tetrakis(3,5-dinitro-1,2,4-triazol-1-yl)boranuide

azanium tetrakis(3,5-dinitro-1,2,4-triazol-1-yl)boranuide (PubChem CID 131735309) has the molecular formula C8H4BN21O16 and a molecular weight of 661.06 g/mol. Its IUPAC name is azanium tetrakis(3,5-dinitro-1,2,4-triazol-1-yl)boranuide.

Molecular Properties

Compound Nameazanium tetrakis(3,5-dinitro-1,2,4-triazol-1-yl)boranuide
PubChem CID131735309
Molecular FormulaC8H4BN21O16
Molecular Weight661.06 g/mol
Exact Mass661.02
IUPAC Nameazanium tetrakis(3,5-dinitro-1,2,4-triazol-1-yl)boranuide
SMILESO=[N+]([O-])c1nc([N+](=O)[O-])n([B-](n2nc([N+](=O)[O-])nc2[N+](=O)[O-])(n2nc([N+](=O)[O-])nc2[N+](=O)[O-])n2nc([N+](=O)[O-])nc2[N+](=O)[O-])n1.[NH4+]
InChIInChI=1S/C8BN20O16.H3N/c30-22(31)1-10-5(26(38)39)18(14-1)9(19-6(27(40)41)11-2(15-19)23(32)33,20-7(28(42)43)12-3(16-20)24(34)35)21-8(29(44)45)13-4(17-21)25(36)37;/h;1H3/q-1;/p+1
InChIKeyKZVCUMYVTVNYBZ-UHFFFAOYSA-O
XLogP-2.38
TPSA504.46 Ų
H-Bond Donors1
H-Bond Acceptors28
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.06
LogP ≤ 5-2.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of azanium tetrakis(3,5-dinitro-1,2,4-triazol-1-yl)boranuide?
The IUPAC name of azanium tetrakis(3,5-dinitro-1,2,4-triazol-1-yl)boranuide (CID 131735309) is azanium tetrakis(3,5-dinitro-1,2,4-triazol-1-yl)boranuide.
What is the SMILES notation for azanium tetrakis(3,5-dinitro-1,2,4-triazol-1-yl)boranuide?
The canonical SMILES for azanium tetrakis(3,5-dinitro-1,2,4-triazol-1-yl)boranuide is O=[N+]([O-])c1nc([N+](=O)[O-])n([B-](n2nc([N+](=O)[O-])nc2[N+](=O)[O-])(n2nc([N+](=O)[O-])nc2[N+](=O)[O-])n2nc([N+](=O)[O-])nc2[N+](=O)[O-])n1.[NH4+].
What is the InChIKey of azanium tetrakis(3,5-dinitro-1,2,4-triazol-1-yl)boranuide?
The InChIKey is KZVCUMYVTVNYBZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C8BN20O16.H3N/c30-22(31)1-10-5(26(38)39)18(14-1)9(19-6(27(40)41)11-2(15-19)23(32)33,20-7(28(42)43)12-3(16-20)24(34)35)21-8(29(44)45)13-4(17-21)25(36)37;/h;1H3/q-1;/p+1.
What are the key properties of azanium tetrakis(3,5-dinitro-1,2,4-triazol-1-yl)boranuide?
azanium tetrakis(3,5-dinitro-1,2,4-triazol-1-yl)boranuide has a molecular weight of 661.06 g/mol, XLogP of -2.38, 12 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for azanium tetrakis(3,5-dinitro-1,2,4-triazol-1-yl)boranuide is sourced from PubChem (CID 131735309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).