6-oxido-7H-triazolo[1,5-a][1,5]benzodiazepin-6-ium

C10H8N4O — CID 88817793

IUPAC6-oxido-7H-triazolo[1,5-a][1,5]benzodiazepin-6-ium
SMILES[O-][N+]1=C2CC=CC=C2n2nncc2C=C1
InChIInChI=1S/C10H8N4O/c15-13-6-5-8-7-11-12-14(8)10-4-2-1-3-9(10)13/h1-2,4-7H,3H2
InChIKeyFZCGJCKUVWSAII-UHFFFAOYSA-N
MW200.20 g/mol
LogP1.01
Rot. Bonds

About 6-oxido-7H-triazolo[1,5-a][1,5]benzodiazepin-6-ium

6-oxido-7H-triazolo[1,5-a][1,5]benzodiazepin-6-ium (PubChem CID 88817793) has the molecular formula C10H8N4O and a molecular weight of 200.20 g/mol. Its IUPAC name is 6-oxido-7H-triazolo[1,5-a][1,5]benzodiazepin-6-ium.

Molecular Properties

Compound Name6-oxido-7H-triazolo[1,5-a][1,5]benzodiazepin-6-ium
PubChem CID88817793
Molecular FormulaC10H8N4O
Molecular Weight200.20 g/mol
Exact Mass200.07
IUPAC Name6-oxido-7H-triazolo[1,5-a][1,5]benzodiazepin-6-ium
SMILES[O-][N+]1=C2CC=CC=C2n2nncc2C=C1
InChIInChI=1S/C10H8N4O/c15-13-6-5-8-7-11-12-14(8)10-4-2-1-3-9(10)13/h1-2,4-7H,3H2
InChIKeyFZCGJCKUVWSAII-UHFFFAOYSA-N
XLogP1.01
TPSA56.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.20
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-oxido-7H-triazolo[1,5-a][1,5]benzodiazepin-6-ium?
The IUPAC name of 6-oxido-7H-triazolo[1,5-a][1,5]benzodiazepin-6-ium (CID 88817793) is 6-oxido-7H-triazolo[1,5-a][1,5]benzodiazepin-6-ium.
What is the SMILES notation for 6-oxido-7H-triazolo[1,5-a][1,5]benzodiazepin-6-ium?
The canonical SMILES for 6-oxido-7H-triazolo[1,5-a][1,5]benzodiazepin-6-ium is [O-][N+]1=C2CC=CC=C2n2nncc2C=C1.
What is the InChIKey of 6-oxido-7H-triazolo[1,5-a][1,5]benzodiazepin-6-ium?
The InChIKey is FZCGJCKUVWSAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O/c15-13-6-5-8-7-11-12-14(8)10-4-2-1-3-9(10)13/h1-2,4-7H,3H2.
What are the key properties of 6-oxido-7H-triazolo[1,5-a][1,5]benzodiazepin-6-ium?
6-oxido-7H-triazolo[1,5-a][1,5]benzodiazepin-6-ium has a molecular weight of 200.20 g/mol, XLogP of 1.01, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxido-7H-triazolo[1,5-a][1,5]benzodiazepin-6-ium is sourced from PubChem (CID 88817793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).