boric acid;bis(5-nitro-1H-1,2,4-triazole)

C4H7BN8O7 — CID 175072074

IUPACboric acid;bis(5-nitro-1H-1,2,4-triazole)
SMILESO=[N+]([O-])c1ncn[nH]1.O=[N+]([O-])c1ncn[nH]1.OB(O)O
InChIInChI=1S/2C2H2N4O2.BH3O3/c2*7-6(8)2-3-1-4-5-2;2-1(3)4/h2*1H,(H,3,4,5);2-4H
InChIKeyGYADCHUFIXSAMW-UHFFFAOYSA-N
MW289.96 g/mol
LogP-2.63
Rot. Bonds2

About boric acid;bis(5-nitro-1H-1,2,4-triazole)

boric acid;bis(5-nitro-1H-1,2,4-triazole) (PubChem CID 175072074) has the molecular formula C4H7BN8O7 and a molecular weight of 289.96 g/mol. Its IUPAC name is boric acid;bis(5-nitro-1H-1,2,4-triazole).

Molecular Properties

Compound Nameboric acid;bis(5-nitro-1H-1,2,4-triazole)
PubChem CID175072074
Molecular FormulaC4H7BN8O7
Molecular Weight289.96 g/mol
Exact Mass290.05
IUPAC Nameboric acid;bis(5-nitro-1H-1,2,4-triazole)
SMILESO=[N+]([O-])c1ncn[nH]1.O=[N+]([O-])c1ncn[nH]1.OB(O)O
InChIInChI=1S/2C2H2N4O2.BH3O3/c2*7-6(8)2-3-1-4-5-2;2-1(3)4/h2*1H,(H,3,4,5);2-4H
InChIKeyGYADCHUFIXSAMW-UHFFFAOYSA-N
XLogP-2.63
TPSA230.11 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.96
LogP ≤ 5-2.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of boric acid;bis(5-nitro-1H-1,2,4-triazole)?
The IUPAC name of boric acid;bis(5-nitro-1H-1,2,4-triazole) (CID 175072074) is boric acid;bis(5-nitro-1H-1,2,4-triazole).
What is the SMILES notation for boric acid;bis(5-nitro-1H-1,2,4-triazole)?
The canonical SMILES for boric acid;bis(5-nitro-1H-1,2,4-triazole) is O=[N+]([O-])c1ncn[nH]1.O=[N+]([O-])c1ncn[nH]1.OB(O)O.
What is the InChIKey of boric acid;bis(5-nitro-1H-1,2,4-triazole)?
The InChIKey is GYADCHUFIXSAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C2H2N4O2.BH3O3/c2*7-6(8)2-3-1-4-5-2;2-1(3)4/h2*1H,(H,3,4,5);2-4H.
What are the key properties of boric acid;bis(5-nitro-1H-1,2,4-triazole)?
boric acid;bis(5-nitro-1H-1,2,4-triazole) has a molecular weight of 289.96 g/mol, XLogP of -2.63, 2 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for boric acid;bis(5-nitro-1H-1,2,4-triazole) is sourced from PubChem (CID 175072074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).