5-oxido-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-ium

C10H8N4O — CID 154153724

IUPAC5-oxido-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-ium
SMILES[O-][N+]1=Cc2ccccc2-n2cnnc2C1
InChIInChI=1S/C10H8N4O/c15-13-5-8-3-1-2-4-9(8)14-7-11-12-10(14)6-13/h1-5,7H,6H2
InChIKeyTYCLCPMBFYXTIU-UHFFFAOYSA-N
MW200.20 g/mol
LogP0.71
Rot. Bonds

About 5-oxido-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-ium

5-oxido-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-ium (PubChem CID 154153724) has the molecular formula C10H8N4O and a molecular weight of 200.20 g/mol. Its IUPAC name is 5-oxido-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-ium.

Molecular Properties

Compound Name5-oxido-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-ium
PubChem CID154153724
Molecular FormulaC10H8N4O
Molecular Weight200.20 g/mol
Exact Mass200.07
IUPAC Name5-oxido-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-ium
SMILES[O-][N+]1=Cc2ccccc2-n2cnnc2C1
InChIInChI=1S/C10H8N4O/c15-13-5-8-3-1-2-4-9(8)14-7-11-12-10(14)6-13/h1-5,7H,6H2
InChIKeyTYCLCPMBFYXTIU-UHFFFAOYSA-N
XLogP0.71
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 ≤ 50.71
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 5-oxido-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-ium?
The IUPAC name of 5-oxido-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-ium (CID 154153724) is 5-oxido-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-ium.
What is the SMILES notation for 5-oxido-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-ium?
The canonical SMILES for 5-oxido-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-ium is [O-][N+]1=Cc2ccccc2-n2cnnc2C1.
What is the InChIKey of 5-oxido-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-ium?
The InChIKey is TYCLCPMBFYXTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O/c15-13-5-8-3-1-2-4-9(8)14-7-11-12-10(14)6-13/h1-5,7H,6H2.
What are the key properties of 5-oxido-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-ium?
5-oxido-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-ium has a molecular weight of 200.20 g/mol, XLogP of 0.71, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxido-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-ium is sourced from PubChem (CID 154153724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).