9-fluoro-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C16H13FN4 — CID 59613592

IUPAC9-fluoro-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESFc1ccc2c(c1)-n1c(nnc1-c1ccccc1)CNC2
InChIInChI=1S/C16H13FN4/c17-13-7-6-12-9-18-10-15-19-20-16(21(15)14(12)8-13)11-4-2-1-3-5-11/h1-8,18H,9-10H2
InChIKeyWUDGKACXMWFKDH-UHFFFAOYSA-N
MW280.31 g/mol
LogP2.68
Rot. Bonds1

About 9-fluoro-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

9-fluoro-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 59613592) has the molecular formula C16H13FN4 and a molecular weight of 280.31 g/mol. Its IUPAC name is 9-fluoro-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name9-fluoro-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID59613592
Molecular FormulaC16H13FN4
Molecular Weight280.31 g/mol
Exact Mass280.11
IUPAC Name9-fluoro-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESFc1ccc2c(c1)-n1c(nnc1-c1ccccc1)CNC2
InChIInChI=1S/C16H13FN4/c17-13-7-6-12-9-18-10-15-19-20-16(21(15)14(12)8-13)11-4-2-1-3-5-11/h1-8,18H,9-10H2
InChIKeyWUDGKACXMWFKDH-UHFFFAOYSA-N
XLogP2.68
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-fluoro-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 9-fluoro-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 59613592) is 9-fluoro-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 9-fluoro-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 9-fluoro-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is Fc1ccc2c(c1)-n1c(nnc1-c1ccccc1)CNC2.
What is the InChIKey of 9-fluoro-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is WUDGKACXMWFKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4/c17-13-7-6-12-9-18-10-15-19-20-16(21(15)14(12)8-13)11-4-2-1-3-5-11/h1-8,18H,9-10H2.
What are the key properties of 9-fluoro-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
9-fluoro-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 280.31 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 59613592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).