1H-pyrrolo[2,1-e][1,2,4,3]triazaborole

C4H4BN3 — CID 91553838

IUPAC1H-pyrrolo[2,1-e][1,2,4,3]triazaborole
SMILESb1nn2cccc2[nH]1
InChIInChI=1S/C4H4BN3/c1-2-4-6-5-7-8(4)3-1/h1-3,6H
InChIKeyDIOVBWBKUMAJPY-UHFFFAOYSA-N
MW104.91 g/mol
LogP0.00
Rot. Bonds

About 1H-pyrrolo[2,1-e][1,2,4,3]triazaborole

1H-pyrrolo[2,1-e][1,2,4,3]triazaborole (PubChem CID 91553838) has the molecular formula C4H4BN3 and a molecular weight of 104.91 g/mol. Its IUPAC name is 1H-pyrrolo[2,1-e][1,2,4,3]triazaborole.

Molecular Properties

Compound Name1H-pyrrolo[2,1-e][1,2,4,3]triazaborole
PubChem CID91553838
Molecular FormulaC4H4BN3
Molecular Weight104.91 g/mol
Exact Mass105.05
IUPAC Name1H-pyrrolo[2,1-e][1,2,4,3]triazaborole
SMILESb1nn2cccc2[nH]1
InChIInChI=1S/C4H4BN3/c1-2-4-6-5-7-8(4)3-1/h1-3,6H
InChIKeyDIOVBWBKUMAJPY-UHFFFAOYSA-N
XLogP0.00
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.91
LogP ≤ 50.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1H-pyrrolo[2,1-e][1,2,4,3]triazaborole?
The IUPAC name of 1H-pyrrolo[2,1-e][1,2,4,3]triazaborole (CID 91553838) is 1H-pyrrolo[2,1-e][1,2,4,3]triazaborole.
What is the SMILES notation for 1H-pyrrolo[2,1-e][1,2,4,3]triazaborole?
The canonical SMILES for 1H-pyrrolo[2,1-e][1,2,4,3]triazaborole is b1nn2cccc2[nH]1.
What is the InChIKey of 1H-pyrrolo[2,1-e][1,2,4,3]triazaborole?
The InChIKey is DIOVBWBKUMAJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4BN3/c1-2-4-6-5-7-8(4)3-1/h1-3,6H.
What are the key properties of 1H-pyrrolo[2,1-e][1,2,4,3]triazaborole?
1H-pyrrolo[2,1-e][1,2,4,3]triazaborole has a molecular weight of 104.91 g/mol, XLogP of 0.00, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrrolo[2,1-e][1,2,4,3]triazaborole is sourced from PubChem (CID 91553838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).