4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine

C21H19FN6 — CID 71879602

IUPAC4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCN1CCN(c2ccc3nnc(-c4ccccc4F)n3n2)Cc2ccccc21
InChIInChI=1S/C21H19FN6/c1-26-12-13-27(14-15-6-2-5-9-18(15)26)20-11-10-19-23-24-21(28(19)25-20)16-7-3-4-8-17(16)22/h2-11H,12-14H2,1H3
InChIKeyUTVVTJNDUBWCKH-UHFFFAOYSA-N
MW374.42 g/mol
LogP3.39
Rot. Bonds2

About 4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine

4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 71879602) has the molecular formula C21H19FN6 and a molecular weight of 374.42 g/mol. Its IUPAC name is 4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID71879602
Molecular FormulaC21H19FN6
Molecular Weight374.42 g/mol
Exact Mass374.17
IUPAC Name4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCN1CCN(c2ccc3nnc(-c4ccccc4F)n3n2)Cc2ccccc21
InChIInChI=1S/C21H19FN6/c1-26-12-13-27(14-15-6-2-5-9-18(15)26)20-11-10-19-23-24-21(28(19)25-20)16-7-3-4-8-17(16)22/h2-11H,12-14H2,1H3
InChIKeyUTVVTJNDUBWCKH-UHFFFAOYSA-N
XLogP3.39
TPSA49.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-fluoro-2-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3,4-dihydro-1H-isoquinoline
CID 99715538
3-(2-fluorophenyl)-6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 47072263
3-(2-fluorophenyl)-6-[4-(2-nitrophenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 60579337
methyl 1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate
CID 47072276
3-(2-fluorophenyl)-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 133330921
(2R)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-2-carboxylic acid
CID 122051877
[1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 50783279
4-[[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 49429611
methyl (2R)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-2-carboxylate
CID 100653640
3-(2-fluorophenyl)-6-[4-(oxolan-2-yl)piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 127996193
3-(2-fluorophenyl)-6-[(2S)-2-(1-methylpyrazol-4-yl)piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 124740852
3-ethyl-5-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole
CID 133328479

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine (CID 71879602) is 4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for 4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine is CN1CCN(c2ccc3nnc(-c4ccccc4F)n3n2)Cc2ccccc21.
What is the InChIKey of 4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is UTVVTJNDUBWCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6/c1-26-12-13-27(14-15-6-2-5-9-18(15)26)20-11-10-19-23-24-21(28(19)25-20)16-7-3-4-8-17(16)22/h2-11H,12-14H2,1H3.
What are the key properties of 4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine?
4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 374.42 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 71879602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).