pyrrolo[3,4-e]benzotriazole

C8H4N4 — CID 67839569

IUPACpyrrolo[3,4-e]benzotriazole
SMILESC1=NC=c2ccc3c(c21)N=NN=3
InChIInChI=1S/C8H4N4/c1-2-7-8(11-12-10-7)6-4-9-3-5(1)6/h1-4H
InChIKeyYZKYKGKYANDNQR-UHFFFAOYSA-N
MW156.15 g/mol
LogP0.49
Rot. Bonds

About pyrrolo[3,4-e]benzotriazole

pyrrolo[3,4-e]benzotriazole (PubChem CID 67839569) has the molecular formula C8H4N4 and a molecular weight of 156.15 g/mol. Its IUPAC name is pyrrolo[3,4-e]benzotriazole.

Molecular Properties

Compound Namepyrrolo[3,4-e]benzotriazole
PubChem CID67839569
Molecular FormulaC8H4N4
Molecular Weight156.15 g/mol
Exact Mass156.04
IUPAC Namepyrrolo[3,4-e]benzotriazole
SMILESC1=NC=c2ccc3c(c21)N=NN=3
InChIInChI=1S/C8H4N4/c1-2-7-8(11-12-10-7)6-4-9-3-5(1)6/h1-4H
InChIKeyYZKYKGKYANDNQR-UHFFFAOYSA-N
XLogP0.49
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.15
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of pyrrolo[3,4-e]benzotriazole?
The IUPAC name of pyrrolo[3,4-e]benzotriazole (CID 67839569) is pyrrolo[3,4-e]benzotriazole.
What is the SMILES notation for pyrrolo[3,4-e]benzotriazole?
The canonical SMILES for pyrrolo[3,4-e]benzotriazole is C1=NC=c2ccc3c(c21)N=NN=3.
What is the InChIKey of pyrrolo[3,4-e]benzotriazole?
The InChIKey is YZKYKGKYANDNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N4/c1-2-7-8(11-12-10-7)6-4-9-3-5(1)6/h1-4H.
What are the key properties of pyrrolo[3,4-e]benzotriazole?
pyrrolo[3,4-e]benzotriazole has a molecular weight of 156.15 g/mol, XLogP of 0.49, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolo[3,4-e]benzotriazole is sourced from PubChem (CID 67839569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).