6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-amine

C18H11FN6S2 — CID 42598896

IUPAC6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-amine
SMILESNc1nc2ccc(Sc3nnc4ccc(-c5cccc(F)c5)nn34)cc2s1
InChIInChI=1S/C18H11FN6S2/c19-11-3-1-2-10(8-11)13-6-7-16-22-23-18(25(16)24-13)26-12-4-5-14-15(9-12)27-17(20)21-14/h1-9H,(H2,20,21)
InChIKeyMHIFGAJNWXOGBB-UHFFFAOYSA-N
MW394.46 g/mol
LogP4.27
Rot. Bonds3

About 6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-amine

6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-amine (PubChem CID 42598896) has the molecular formula C18H11FN6S2 and a molecular weight of 394.46 g/mol. Its IUPAC name is 6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-amine
PubChem CID42598896
Molecular FormulaC18H11FN6S2
Molecular Weight394.46 g/mol
Exact Mass394.05
IUPAC Name6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-amine
SMILESNc1nc2ccc(Sc3nnc4ccc(-c5cccc(F)c5)nn34)cc2s1
InChIInChI=1S/C18H11FN6S2/c19-11-3-1-2-10(8-11)13-6-7-16-22-23-18(25(16)24-13)26-12-4-5-14-15(9-12)27-17(20)21-14/h1-9H,(H2,20,21)
InChIKeyMHIFGAJNWXOGBB-UHFFFAOYSA-N
XLogP4.27
TPSA81.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-{[6-(4-Fluorophenyl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulphanyl}-1,3-benzothiazol-2-amine
CID 25182856
2-morpholin-4-ylethyl N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]carbamate
CID 25183021
N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-4-morpholin-4-ylbutanamide
CID 25183023
1-[2-(Diethylamino)ethyl]-3-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]urea
CID 42598432
6-{[6-(4-fluorophenyl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulphanyl}-N-[2-(morpholin-4-yl)ethyl]-1,3-benzothiazol-2-amine
CID 42598657
N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]acetamide
CID 87432100
N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
CID 87432117
1-(Benzo[d]thiazol-2-yl)-3-methyl-4-phenyl-1H-pyrazol-5-amine
CID 756028
N-ethyl-6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-amine
CID 155528028
2-cyclopropyl-N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]acetamide
CID 155552011
2-[4-[[1-[(4-Fluorophenyl)methyl]tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole
CID 1433982
6-fluoro-N-[3-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-1,3-benzothiazol-2-amine
CID 46934116

Frequently Asked Questions

What is the IUPAC name of 6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-amine (CID 42598896) is 6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-amine is Nc1nc2ccc(Sc3nnc4ccc(-c5cccc(F)c5)nn34)cc2s1.
What is the InChIKey of 6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-amine?
The InChIKey is MHIFGAJNWXOGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11FN6S2/c19-11-3-1-2-10(8-11)13-6-7-16-22-23-18(25(16)24-13)26-12-4-5-14-15(9-12)27-17(20)21-14/h1-9H,(H2,20,21).
What are the key properties of 6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-amine?
6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-amine has a molecular weight of 394.46 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 42598896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).