triazolo[4,5-i][1,2]benzodiazepin-4-amine

C9H6N6 — CID 70506769

IUPACtriazolo[4,5-i][1,2]benzodiazepin-4-amine
SMILESNc1cc2cccnnc2c2nnnc12
InChIInChI=1S/C9H6N6/c10-6-4-5-2-1-3-11-12-7(5)9-8(6)13-15-14-9/h1-4H,10H2
InChIKeyVERQIMDFLFYZDP-UHFFFAOYSA-N
MW198.19 g/mol
LogP0.55
Rot. Bonds

About triazolo[4,5-i][1,2]benzodiazepin-4-amine

triazolo[4,5-i][1,2]benzodiazepin-4-amine (PubChem CID 70506769) has the molecular formula C9H6N6 and a molecular weight of 198.19 g/mol. Its IUPAC name is triazolo[4,5-i][1,2]benzodiazepin-4-amine.

Molecular Properties

Compound Nametriazolo[4,5-i][1,2]benzodiazepin-4-amine
PubChem CID70506769
Molecular FormulaC9H6N6
Molecular Weight198.19 g/mol
Exact Mass198.07
IUPAC Nametriazolo[4,5-i][1,2]benzodiazepin-4-amine
SMILESNc1cc2cccnnc2c2nnnc12
InChIInChI=1S/C9H6N6/c10-6-4-5-2-1-3-11-12-7(5)9-8(6)13-15-14-9/h1-4H,10H2
InChIKeyVERQIMDFLFYZDP-UHFFFAOYSA-N
XLogP0.55
TPSA90.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.19
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze triazolo[4,5-i][1,2]benzodiazepin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of triazolo[4,5-i][1,2]benzodiazepin-4-amine?
The IUPAC name of triazolo[4,5-i][1,2]benzodiazepin-4-amine (CID 70506769) is triazolo[4,5-i][1,2]benzodiazepin-4-amine.
What is the SMILES notation for triazolo[4,5-i][1,2]benzodiazepin-4-amine?
The canonical SMILES for triazolo[4,5-i][1,2]benzodiazepin-4-amine is Nc1cc2cccnnc2c2nnnc12.
What is the InChIKey of triazolo[4,5-i][1,2]benzodiazepin-4-amine?
The InChIKey is VERQIMDFLFYZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N6/c10-6-4-5-2-1-3-11-12-7(5)9-8(6)13-15-14-9/h1-4H,10H2.
What are the key properties of triazolo[4,5-i][1,2]benzodiazepin-4-amine?
triazolo[4,5-i][1,2]benzodiazepin-4-amine has a molecular weight of 198.19 g/mol, XLogP of 0.55, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for triazolo[4,5-i][1,2]benzodiazepin-4-amine is sourced from PubChem (CID 70506769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).