N-(4-ethoxyphenyl)-4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carbothioamide

C24H24FN7OS — CID 46259771

IUPACN-(4-ethoxyphenyl)-4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carbothioamide
SMILESCCOc1ccc(NC(=S)N2CCN(c3ccc4nnc(-c5ccc(F)cc5)n4n3)CC2)cc1
InChIInChI=1S/C24H24FN7OS/c1-2-33-20-9-7-19(8-10-20)26-24(34)31-15-13-30(14-16-31)22-12-11-21-27-28-23(32(21)29-22)17-3-5-18(25)6-4-17/h3-12H,2,13-16H2,1H3,(H,26,34)
InChIKeyGMDCIGFRMMTVII-UHFFFAOYSA-N
MW477.57 g/mol
LogP3.85
Rot. Bonds5

About N-(4-ethoxyphenyl)-4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carbothioamide

N-(4-ethoxyphenyl)-4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carbothioamide (PubChem CID 46259771) has the molecular formula C24H24FN7OS and a molecular weight of 477.57 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carbothioamide
PubChem CID46259771
Molecular FormulaC24H24FN7OS
Molecular Weight477.57 g/mol
Exact Mass477.17
IUPAC NameN-(4-ethoxyphenyl)-4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carbothioamide
SMILESCCOc1ccc(NC(=S)N2CCN(c3ccc4nnc(-c5ccc(F)cc5)n4n3)CC2)cc1
InChIInChI=1S/C24H24FN7OS/c1-2-33-20-9-7-19(8-10-20)26-24(34)31-15-13-30(14-16-31)22-12-11-21-27-28-23(32(21)29-22)17-3-5-18(25)6-4-17/h3-12H,2,13-16H2,1H3,(H,26,34)
InChIKeyGMDCIGFRMMTVII-UHFFFAOYSA-N
XLogP3.85
TPSA70.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-propan-2-ylpiperazine-1-carbothioamide
CID 6622899
6-(4-ethylpiperazin-1-yl)-3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 122175947
2-(4-fluorophenoxy)-1-[4-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone
CID 154753103
3-(4-fluorophenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 122175944
2-(4-ethoxyphenyl)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]acetamide
CID 42109225
2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 18554183
4-(2,5-dimethylphenyl)-N-(4-ethoxyphenyl)piperazine-1-carbothioamide
CID 17171495
ethyl 4-[6-[(4-ethoxyphenyl)carbamoyl]pyridazin-3-yl]piperazine-1-carboxylate
CID 109123840
(3-fluorophenyl)-[4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methanone
CID 122175954
N-(4-ethoxyphenyl)-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]-1,4-diazepane-1-carboxamide
CID 46335034
4-(4-acetylphenyl)-N-(4-ethoxyphenyl)piperazine-1-carbothioamide
CID 17374928
N-(4-ethoxyphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 8017270

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carbothioamide?
The IUPAC name of N-(4-ethoxyphenyl)-4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carbothioamide (CID 46259771) is N-(4-ethoxyphenyl)-4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carbothioamide?
The canonical SMILES for N-(4-ethoxyphenyl)-4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carbothioamide is CCOc1ccc(NC(=S)N2CCN(c3ccc4nnc(-c5ccc(F)cc5)n4n3)CC2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carbothioamide?
The InChIKey is GMDCIGFRMMTVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN7OS/c1-2-33-20-9-7-19(8-10-20)26-24(34)31-15-13-30(14-16-31)22-12-11-21-27-28-23(32(21)29-22)17-3-5-18(25)6-4-17/h3-12H,2,13-16H2,1H3,(H,26,34).
What are the key properties of N-(4-ethoxyphenyl)-4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carbothioamide?
N-(4-ethoxyphenyl)-4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carbothioamide has a molecular weight of 477.57 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 46259771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).