3-(2-fluorophenyl)-6-[4-(2-nitrophenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine

C21H18FN7O2 — CID 60579337

IUPAC3-(2-fluorophenyl)-6-[4-(2-nitrophenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESO=[N+]([O-])c1ccccc1N1CCN(c2ccc3nnc(-c4ccccc4F)n3n2)CC1
InChIInChI=1S/C21H18FN7O2/c22-16-6-2-1-5-15(16)21-24-23-19-9-10-20(25-28(19)21)27-13-11-26(12-14-27)17-7-3-4-8-18(17)29(30)31/h1-10H,11-14H2
InChIKeyWSMLKRRISBYJIF-UHFFFAOYSA-N
MW419.42 g/mol
LogP3.17
Rot. Bonds4

About 3-(2-fluorophenyl)-6-[4-(2-nitrophenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine

3-(2-fluorophenyl)-6-[4-(2-nitrophenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 60579337) has the molecular formula C21H18FN7O2 and a molecular weight of 419.42 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-6-[4-(2-nitrophenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-(2-fluorophenyl)-6-[4-(2-nitrophenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID60579337
Molecular FormulaC21H18FN7O2
Molecular Weight419.42 g/mol
Exact Mass419.15
IUPAC Name3-(2-fluorophenyl)-6-[4-(2-nitrophenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESO=[N+]([O-])c1ccccc1N1CCN(c2ccc3nnc(-c4ccccc4F)n3n2)CC1
InChIInChI=1S/C21H18FN7O2/c22-16-6-2-1-5-15(16)21-24-23-19-9-10-20(25-28(19)21)27-13-11-26(12-14-27)17-7-3-4-8-18(17)29(30)31/h1-10H,11-14H2
InChIKeyWSMLKRRISBYJIF-UHFFFAOYSA-N
XLogP3.17
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-fluorophenyl)-6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 47072263
[1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 50783279
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
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-(oxolan-2-yl)piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 127996193
[1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 50783266
3-(2-fluorophenyl)-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 133330921
3-(2-fluorophenyl)-6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 127418137
5-fluoro-2-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3,4-dihydro-1H-isoquinoline
CID 99715538
6-[4-(2-chlorophenoxy)piperidin-1-yl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133391043
1-(6-fluoro-2-pyridinyl)-4-(2-nitrophenyl)piperazine
CID 60579272
N-[(4-fluorophenyl)methyl]-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 50783343

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-6-[4-(2-nitrophenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-(2-fluorophenyl)-6-[4-(2-nitrophenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 60579337) is 3-(2-fluorophenyl)-6-[4-(2-nitrophenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-(2-fluorophenyl)-6-[4-(2-nitrophenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-(2-fluorophenyl)-6-[4-(2-nitrophenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine is O=[N+]([O-])c1ccccc1N1CCN(c2ccc3nnc(-c4ccccc4F)n3n2)CC1.
What is the InChIKey of 3-(2-fluorophenyl)-6-[4-(2-nitrophenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is WSMLKRRISBYJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN7O2/c22-16-6-2-1-5-15(16)21-24-23-19-9-10-20(25-28(19)21)27-13-11-26(12-14-27)17-7-3-4-8-18(17)29(30)31/h1-10H,11-14H2.
What are the key properties of 3-(2-fluorophenyl)-6-[4-(2-nitrophenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
3-(2-fluorophenyl)-6-[4-(2-nitrophenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 419.42 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-6-[4-(2-nitrophenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 60579337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).