8-chloro-6-(3-fluoro-2-pyridinyl)-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxylic acid

C16H9ClFN5O2 — CID 118609611

IUPAC8-chloro-6-(3-fluoro-2-pyridinyl)-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxylic acid
SMILESO=C(O)c1nc2n(n1)-c1ccc(Cl)cc1C(c1ncccc1F)=NC2
InChIInChI=1S/C16H9ClFN5O2/c17-8-3-4-11-9(6-8)13(14-10(18)2-1-5-19-14)20-7-12-21-15(16(24)25)22-23(11)12/h1-6H,7H2,(H,24,25)
InChIKeyUERVETGNUCBXHV-UHFFFAOYSA-N
MW357.73 g/mol
LogP2.50
Rot. Bonds2

About 8-chloro-6-(3-fluoro-2-pyridinyl)-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxylic acid

8-chloro-6-(3-fluoro-2-pyridinyl)-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxylic acid (PubChem CID 118609611) has the molecular formula C16H9ClFN5O2 and a molecular weight of 357.73 g/mol. Its IUPAC name is 8-chloro-6-(3-fluoro-2-pyridinyl)-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxylic acid.

Molecular Properties

Compound Name8-chloro-6-(3-fluoro-2-pyridinyl)-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxylic acid
PubChem CID118609611
Molecular FormulaC16H9ClFN5O2
Molecular Weight357.73 g/mol
Exact Mass357.04
IUPAC Name8-chloro-6-(3-fluoro-2-pyridinyl)-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxylic acid
SMILESO=C(O)c1nc2n(n1)-c1ccc(Cl)cc1C(c1ncccc1F)=NC2
InChIInChI=1S/C16H9ClFN5O2/c17-8-3-4-11-9(6-8)13(14-10(18)2-1-5-19-14)20-7-12-21-15(16(24)25)22-23(11)12/h1-6H,7H2,(H,24,25)
InChIKeyUERVETGNUCBXHV-UHFFFAOYSA-N
XLogP2.50
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.73
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-(3-fluoro-2-pyridinyl)-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxylic acid?
The IUPAC name of 8-chloro-6-(3-fluoro-2-pyridinyl)-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxylic acid (CID 118609611) is 8-chloro-6-(3-fluoro-2-pyridinyl)-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxylic acid.
What is the SMILES notation for 8-chloro-6-(3-fluoro-2-pyridinyl)-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxylic acid?
The canonical SMILES for 8-chloro-6-(3-fluoro-2-pyridinyl)-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxylic acid is O=C(O)c1nc2n(n1)-c1ccc(Cl)cc1C(c1ncccc1F)=NC2.
What is the InChIKey of 8-chloro-6-(3-fluoro-2-pyridinyl)-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxylic acid?
The InChIKey is UERVETGNUCBXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClFN5O2/c17-8-3-4-11-9(6-8)13(14-10(18)2-1-5-19-14)20-7-12-21-15(16(24)25)22-23(11)12/h1-6H,7H2,(H,24,25).
What are the key properties of 8-chloro-6-(3-fluoro-2-pyridinyl)-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxylic acid?
8-chloro-6-(3-fluoro-2-pyridinyl)-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxylic acid has a molecular weight of 357.73 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-(3-fluoro-2-pyridinyl)-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxylic acid is sourced from PubChem (CID 118609611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).