pyrido[2,1-a][2,3,4]benzotriazepine

C12H9N3 — CID 88730694

IUPACpyrido[2,1-a][2,3,4]benzotriazepine
SMILESC1=CC2=c3ccccc3=CN=NN2C=C1
InChIInChI=1S/C12H9N3/c1-2-6-11-10(5-1)9-13-14-15-8-4-3-7-12(11)15/h1-9H
InChIKeyWLWHXNQSWYBCQE-UHFFFAOYSA-N
MW195.22 g/mol
LogP1.30
Rot. Bonds

About pyrido[2,1-a][2,3,4]benzotriazepine

pyrido[2,1-a][2,3,4]benzotriazepine (PubChem CID 88730694) has the molecular formula C12H9N3 and a molecular weight of 195.22 g/mol. Its IUPAC name is pyrido[2,1-a][2,3,4]benzotriazepine.

Molecular Properties

Compound Namepyrido[2,1-a][2,3,4]benzotriazepine
PubChem CID88730694
Molecular FormulaC12H9N3
Molecular Weight195.22 g/mol
Exact Mass195.08
IUPAC Namepyrido[2,1-a][2,3,4]benzotriazepine
SMILESC1=CC2=c3ccccc3=CN=NN2C=C1
InChIInChI=1S/C12H9N3/c1-2-6-11-10(5-1)9-13-14-15-8-4-3-7-12(11)15/h1-9H
InChIKeyWLWHXNQSWYBCQE-UHFFFAOYSA-N
XLogP1.30
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of pyrido[2,1-a][2,3,4]benzotriazepine?
The IUPAC name of pyrido[2,1-a][2,3,4]benzotriazepine (CID 88730694) is pyrido[2,1-a][2,3,4]benzotriazepine.
What is the SMILES notation for pyrido[2,1-a][2,3,4]benzotriazepine?
The canonical SMILES for pyrido[2,1-a][2,3,4]benzotriazepine is C1=CC2=c3ccccc3=CN=NN2C=C1.
What is the InChIKey of pyrido[2,1-a][2,3,4]benzotriazepine?
The InChIKey is WLWHXNQSWYBCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3/c1-2-6-11-10(5-1)9-13-14-15-8-4-3-7-12(11)15/h1-9H.
What are the key properties of pyrido[2,1-a][2,3,4]benzotriazepine?
pyrido[2,1-a][2,3,4]benzotriazepine has a molecular weight of 195.22 g/mol, XLogP of 1.30, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyrido[2,1-a][2,3,4]benzotriazepine is sourced from PubChem (CID 88730694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).