6-(2-fluorophenyl)-1-isocyanato-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C17H10FN5O — CID 173429776

IUPAC6-(2-fluorophenyl)-1-isocyanato-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESO=C=Nc1nnc2n1-c1ccccc1C(c1ccccc1F)=NC2
InChIInChI=1S/C17H10FN5O/c18-13-7-3-1-5-11(13)16-12-6-2-4-8-14(12)23-15(9-19-16)21-22-17(23)20-10-24/h1-8H,9H2
InChIKeyWEJUQVQACPOEEM-UHFFFAOYSA-N
MW319.30 g/mol
LogP2.72
Rot. Bonds2

About 6-(2-fluorophenyl)-1-isocyanato-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

6-(2-fluorophenyl)-1-isocyanato-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 173429776) has the molecular formula C17H10FN5O and a molecular weight of 319.30 g/mol. Its IUPAC name is 6-(2-fluorophenyl)-1-isocyanato-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name6-(2-fluorophenyl)-1-isocyanato-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID173429776
Molecular FormulaC17H10FN5O
Molecular Weight319.30 g/mol
Exact Mass319.09
IUPAC Name6-(2-fluorophenyl)-1-isocyanato-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESO=C=Nc1nnc2n1-c1ccccc1C(c1ccccc1F)=NC2
InChIInChI=1S/C17H10FN5O/c18-13-7-3-1-5-11(13)16-12-6-2-4-8-14(12)23-15(9-19-16)21-22-17(23)20-10-24/h1-8H,9H2
InChIKeyWEJUQVQACPOEEM-UHFFFAOYSA-N
XLogP2.72
TPSA72.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-fluorophenyl)-1-isocyanato-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 6-(2-fluorophenyl)-1-isocyanato-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 173429776) is 6-(2-fluorophenyl)-1-isocyanato-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 6-(2-fluorophenyl)-1-isocyanato-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 6-(2-fluorophenyl)-1-isocyanato-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is O=C=Nc1nnc2n1-c1ccccc1C(c1ccccc1F)=NC2.
What is the InChIKey of 6-(2-fluorophenyl)-1-isocyanato-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is WEJUQVQACPOEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10FN5O/c18-13-7-3-1-5-11(13)16-12-6-2-4-8-14(12)23-15(9-19-16)21-22-17(23)20-10-24/h1-8H,9H2.
What are the key properties of 6-(2-fluorophenyl)-1-isocyanato-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
6-(2-fluorophenyl)-1-isocyanato-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 319.30 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluorophenyl)-1-isocyanato-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 173429776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).