7-fluoro-2-[[3-(2-methylcyclopropyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-benzothiazole

C16H12FN5S2 — CID 154856433

IUPAC7-fluoro-2-[[3-(2-methylcyclopropyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-benzothiazole
SMILESCC1CC1c1nnc2ccc(Sc3nc4cccc(F)c4s3)nn12
InChIInChI=1S/C16H12FN5S2/c1-8-7-9(8)15-20-19-12-5-6-13(21-22(12)15)23-16-18-11-4-2-3-10(17)14(11)24-16/h2-6,8-9H,7H2,1H3
InChIKeyGYTYFKZQXMSQMS-UHFFFAOYSA-N
MW357.44 g/mol
LogP4.15
Rot. Bonds3

About 7-fluoro-2-[[3-(2-methylcyclopropyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-benzothiazole

7-fluoro-2-[[3-(2-methylcyclopropyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-benzothiazole (PubChem CID 154856433) has the molecular formula C16H12FN5S2 and a molecular weight of 357.44 g/mol. Its IUPAC name is 7-fluoro-2-[[3-(2-methylcyclopropyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name7-fluoro-2-[[3-(2-methylcyclopropyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-benzothiazole
PubChem CID154856433
Molecular FormulaC16H12FN5S2
Molecular Weight357.44 g/mol
Exact Mass357.05
IUPAC Name7-fluoro-2-[[3-(2-methylcyclopropyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-benzothiazole
SMILESCC1CC1c1nnc2ccc(Sc3nc4cccc(F)c4s3)nn12
InChIInChI=1S/C16H12FN5S2/c1-8-7-9(8)15-20-19-12-5-6-13(21-22(12)15)23-16-18-11-4-2-3-10(17)14(11)24-16/h2-6,8-9H,7H2,1H3
InChIKeyGYTYFKZQXMSQMS-UHFFFAOYSA-N
XLogP4.15
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-[[3-(2-methylcyclopropyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-benzothiazole?
The IUPAC name of 7-fluoro-2-[[3-(2-methylcyclopropyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-benzothiazole (CID 154856433) is 7-fluoro-2-[[3-(2-methylcyclopropyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 7-fluoro-2-[[3-(2-methylcyclopropyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-benzothiazole?
The canonical SMILES for 7-fluoro-2-[[3-(2-methylcyclopropyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-benzothiazole is CC1CC1c1nnc2ccc(Sc3nc4cccc(F)c4s3)nn12.
What is the InChIKey of 7-fluoro-2-[[3-(2-methylcyclopropyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-benzothiazole?
The InChIKey is GYTYFKZQXMSQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN5S2/c1-8-7-9(8)15-20-19-12-5-6-13(21-22(12)15)23-16-18-11-4-2-3-10(17)14(11)24-16/h2-6,8-9H,7H2,1H3.
What are the key properties of 7-fluoro-2-[[3-(2-methylcyclopropyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-benzothiazole?
7-fluoro-2-[[3-(2-methylcyclopropyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-benzothiazole has a molecular weight of 357.44 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-[[3-(2-methylcyclopropyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 154856433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).