8-bromo-7-chloro-6-(3-fluoro-2-pyridinyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C16H10BrClFN5 — CID 162346254

IUPAC8-bromo-7-chloro-6-(3-fluoro-2-pyridinyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCc1nnc2n1-c1ccc(Br)c(Cl)c1C(c1ncccc1F)=NC2
InChIInChI=1S/C16H10BrClFN5/c1-8-22-23-12-7-21-16(15-10(19)3-2-6-20-15)13-11(24(8)12)5-4-9(17)14(13)18/h2-6H,7H2,1H3
InChIKeyRFNDGPALAFKQGJ-UHFFFAOYSA-N
MW406.65 g/mol
LogP3.88
Rot. Bonds1

About 8-bromo-7-chloro-6-(3-fluoro-2-pyridinyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

8-bromo-7-chloro-6-(3-fluoro-2-pyridinyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 162346254) has the molecular formula C16H10BrClFN5 and a molecular weight of 406.65 g/mol. Its IUPAC name is 8-bromo-7-chloro-6-(3-fluoro-2-pyridinyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-bromo-7-chloro-6-(3-fluoro-2-pyridinyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID162346254
Molecular FormulaC16H10BrClFN5
Molecular Weight406.65 g/mol
Exact Mass404.98
IUPAC Name8-bromo-7-chloro-6-(3-fluoro-2-pyridinyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCc1nnc2n1-c1ccc(Br)c(Cl)c1C(c1ncccc1F)=NC2
InChIInChI=1S/C16H10BrClFN5/c1-8-22-23-12-7-21-16(15-10(19)3-2-6-20-15)13-11(24(8)12)5-4-9(17)14(13)18/h2-6H,7H2,1H3
InChIKeyRFNDGPALAFKQGJ-UHFFFAOYSA-N
XLogP3.88
TPSA55.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.65
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-chloro-6-(2,6-difluorophenyl)-8-ethenyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 162346263
8-chloro-6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 10359044
(3S)-7-bromo-6-chloro-5-(3-fluoro-2-pyridinyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 157138722
9-bromo-8-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[1,2-a][1,4]benzodiazepin-12-ium
CID 175560702
6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-ol
CID 71291455
3-fluoro-2-(2,3,4,5,6-pentachlorophenyl)pyridine
CID 133090011
1-methyl-6-(2-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 71101386
7-bromo-1-(chloromethyl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 21495154
8-chloro-6-(3-fluoro-2-pyridinyl)-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxylic acid
CID 118609611
9-(2-chlorophenyl)-3-methyl-12-nitro-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,8,11,13-hexaene
CID 176586487
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 67401336
2-[4-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]but-2-ynyl]isoindole-1,3-dione
CID 67837924

Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-chloro-6-(3-fluoro-2-pyridinyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 8-bromo-7-chloro-6-(3-fluoro-2-pyridinyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 162346254) is 8-bromo-7-chloro-6-(3-fluoro-2-pyridinyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 8-bromo-7-chloro-6-(3-fluoro-2-pyridinyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 8-bromo-7-chloro-6-(3-fluoro-2-pyridinyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is Cc1nnc2n1-c1ccc(Br)c(Cl)c1C(c1ncccc1F)=NC2.
What is the InChIKey of 8-bromo-7-chloro-6-(3-fluoro-2-pyridinyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is RFNDGPALAFKQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrClFN5/c1-8-22-23-12-7-21-16(15-10(19)3-2-6-20-15)13-11(24(8)12)5-4-9(17)14(13)18/h2-6H,7H2,1H3.
What are the key properties of 8-bromo-7-chloro-6-(3-fluoro-2-pyridinyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-bromo-7-chloro-6-(3-fluoro-2-pyridinyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 406.65 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-chloro-6-(3-fluoro-2-pyridinyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 162346254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).