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

C19H13FN4 — CID 14851900

IUPAC8-ethynyl-6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESC#Cc1ccc2c(c1)C(c1ccccc1F)=NCc1nnc(C)n1-2
InChIInChI=1S/C19H13FN4/c1-3-13-8-9-17-15(10-13)19(14-6-4-5-7-16(14)20)21-11-18-23-22-12(2)24(17)18/h1,4-10H,11H2,2H3
InChIKeyGTOBFJHFOZIFFU-UHFFFAOYSA-N
MW316.34 g/mol
LogP3.05
Rot. Bonds1

About 8-ethynyl-6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

8-ethynyl-6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 14851900) has the molecular formula C19H13FN4 and a molecular weight of 316.34 g/mol. Its IUPAC name is 8-ethynyl-6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-ethynyl-6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID14851900
Molecular FormulaC19H13FN4
Molecular Weight316.34 g/mol
Exact Mass316.11
IUPAC Name8-ethynyl-6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESC#Cc1ccc2c(c1)C(c1ccccc1F)=NCc1nnc(C)n1-2
InChIInChI=1S/C19H13FN4/c1-3-13-8-9-17-15(10-13)19(14-6-4-5-7-16(14)20)21-11-18-23-22-12(2)24(17)18/h1,4-10H,11H2,2H3
InChIKeyGTOBFJHFOZIFFU-UHFFFAOYSA-N
XLogP3.05
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-ethynyl-6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 8-ethynyl-6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 14851900) is 8-ethynyl-6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 8-ethynyl-6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 8-ethynyl-6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is C#Cc1ccc2c(c1)C(c1ccccc1F)=NCc1nnc(C)n1-2.
What is the InChIKey of 8-ethynyl-6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is GTOBFJHFOZIFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN4/c1-3-13-8-9-17-15(10-13)19(14-6-4-5-7-16(14)20)21-11-18-23-22-12(2)24(17)18/h1,4-10H,11H2,2H3.
What are the key properties of 8-ethynyl-6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-ethynyl-6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 316.34 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethynyl-6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 14851900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).