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

C18H11FN6S2 — CID 91185091

IUPAC4-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-amine
SMILESNc1nc2c(Sc3nnc4ccc(-c5cccc(F)c5)nn34)cccc2s1
InChIInChI=1S/C18H11FN6S2/c19-11-4-1-3-10(9-11)12-7-8-15-22-23-18(25(15)24-12)27-14-6-2-5-13-16(14)21-17(20)26-13/h1-9H,(H2,20,21)
InChIKeyXVBPHULSWSSZIU-UHFFFAOYSA-N
MW394.46 g/mol
LogP4.27
Rot. Bonds3

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

4-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-amine (PubChem CID 91185091) has the molecular formula C18H11FN6S2 and a molecular weight of 394.46 g/mol. Its IUPAC name is 4-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name4-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-amine
PubChem CID91185091
Molecular FormulaC18H11FN6S2
Molecular Weight394.46 g/mol
Exact Mass394.05
IUPAC Name4-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-amine
SMILESNc1nc2c(Sc3nnc4ccc(-c5cccc(F)c5)nn34)cccc2s1
InChIInChI=1S/C18H11FN6S2/c19-11-4-1-3-10(9-11)12-7-8-15-22-23-18(25(15)24-12)27-14-6-2-5-13-16(14)21-17(20)26-13/h1-9H,(H2,20,21)
InChIKeyXVBPHULSWSSZIU-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

3-chloro-6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 67524771
2-[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethanamine
CID 116822333
3-(3-quinolin-6-ylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)aniline
CID 89271555
3-[(4-fluorophenyl)methylsulfanyl]-6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 7531680
N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
CID 87432117
3-benzylsulfanyl-6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 7531675
6-[difluoro-[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline
CID 59320421
3-benzylsulfanyl-6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 7217453
N-(2,4-difluorophenyl)-2-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 18572276
6-(4-chlorophenyl)-3-[(4-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 8608004
[4-[6-(3-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]phenyl]methanol
CID 126672864
6-[[6-(cyclopropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-amine
CID 87564016

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-amine?
The IUPAC name of 4-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-amine (CID 91185091) is 4-[[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 4-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 4-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-amine is Nc1nc2c(Sc3nnc4ccc(-c5cccc(F)c5)nn34)cccc2s1.
What is the InChIKey of 4-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-amine?
The InChIKey is XVBPHULSWSSZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11FN6S2/c19-11-4-1-3-10(9-11)12-7-8-15-22-23-18(25(15)24-12)27-14-6-2-5-13-16(14)21-17(20)26-13/h1-9H,(H2,20,21).
What are the key properties of 4-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-amine?
4-[[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 4-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 91185091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).