1,4,5-trimethyltetrazaborole

C3H9BN4 — CID 574388

IUPAC1,4,5-trimethyltetrazaborole
SMILESCB1N(C)N=NN1C
InChIInChI=1S/C3H9BN4/c1-4-7(2)5-6-8(4)3/h1-3H3
InChIKeyDFAXTGNYQWFIBM-UHFFFAOYSA-N
MW111.94 g/mol
LogP0.26
Rot. Bonds

About 1,4,5-trimethyltetrazaborole

1,4,5-trimethyltetrazaborole (PubChem CID 574388) has the molecular formula C3H9BN4 and a molecular weight of 111.94 g/mol. Its IUPAC name is 1,4,5-trimethyltetrazaborole.

Molecular Properties

Compound Name1,4,5-trimethyltetrazaborole
PubChem CID574388
Molecular FormulaC3H9BN4
Molecular Weight111.94 g/mol
Exact Mass112.09
IUPAC Name1,4,5-trimethyltetrazaborole
SMILESCB1N(C)N=NN1C
InChIInChI=1S/C3H9BN4/c1-4-7(2)5-6-8(4)3/h1-3H3
InChIKeyDFAXTGNYQWFIBM-UHFFFAOYSA-N
XLogP0.26
TPSA31.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.94
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4,5-trimethyltetrazaborole?
The IUPAC name of 1,4,5-trimethyltetrazaborole (CID 574388) is 1,4,5-trimethyltetrazaborole.
What is the SMILES notation for 1,4,5-trimethyltetrazaborole?
The canonical SMILES for 1,4,5-trimethyltetrazaborole is CB1N(C)N=NN1C.
What is the InChIKey of 1,4,5-trimethyltetrazaborole?
The InChIKey is DFAXTGNYQWFIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9BN4/c1-4-7(2)5-6-8(4)3/h1-3H3.
What are the key properties of 1,4,5-trimethyltetrazaborole?
1,4,5-trimethyltetrazaborole has a molecular weight of 111.94 g/mol, XLogP of 0.26, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5-trimethyltetrazaborole is sourced from PubChem (CID 574388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).