[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl] pyrrolidine-1-carbodithioate

C16H14FN5S2 — CID 133424878

IUPAC[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl] pyrrolidine-1-carbodithioate
SMILESFc1ccccc1-c1nnc2ccc(SC(=S)N3CCCC3)nn12
InChIInChI=1S/C16H14FN5S2/c17-12-6-2-1-5-11(12)15-19-18-13-7-8-14(20-22(13)15)24-16(23)21-9-3-4-10-21/h1-2,5-8H,3-4,9-10H2
InChIKeyJOBJGXNYWPGCKP-UHFFFAOYSA-N
MW359.46 g/mol
LogP3.40
Rot. Bonds2

About [3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl] pyrrolidine-1-carbodithioate

[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl] pyrrolidine-1-carbodithioate (PubChem CID 133424878) has the molecular formula C16H14FN5S2 and a molecular weight of 359.46 g/mol. Its IUPAC name is [3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl] pyrrolidine-1-carbodithioate
PubChem CID133424878
Molecular FormulaC16H14FN5S2
Molecular Weight359.46 g/mol
Exact Mass359.07
IUPAC Name[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl] pyrrolidine-1-carbodithioate
SMILESFc1ccccc1-c1nnc2ccc(SC(=S)N3CCCC3)nn12
InChIInChI=1S/C16H14FN5S2/c17-12-6-2-1-5-11(12)15-19-18-13-7-8-14(20-22(13)15)24-16(23)21-9-3-4-10-21/h1-2,5-8H,3-4,9-10H2
InChIKeyJOBJGXNYWPGCKP-UHFFFAOYSA-N
XLogP3.40
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', '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
6-chloro-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 43144392
[1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 50783279
ethyl 2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate
CID 86701046
2-(4-chlorophenyl)-5-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-oxadiazole
CID 133425826
3-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]benzonitrile
CID 133430110
2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
CID 133425711
(2R)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-2-carboxylic acid
CID 122051877
6-chloro-7-cyclobutyl-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 11066622
[1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 50783266
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

Frequently Asked Questions

What is the IUPAC name of [3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl] pyrrolidine-1-carbodithioate?
The IUPAC name of [3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl] pyrrolidine-1-carbodithioate (CID 133424878) is [3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl] pyrrolidine-1-carbodithioate is Fc1ccccc1-c1nnc2ccc(SC(=S)N3CCCC3)nn12.
What is the InChIKey of [3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl] pyrrolidine-1-carbodithioate?
The InChIKey is JOBJGXNYWPGCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN5S2/c17-12-6-2-1-5-11(12)15-19-18-13-7-8-14(20-22(13)15)24-16(23)21-9-3-4-10-21/h1-2,5-8H,3-4,9-10H2.
What are the key properties of [3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl] pyrrolidine-1-carbodithioate?
[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl] pyrrolidine-1-carbodithioate has a molecular weight of 359.46 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 133424878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).