4-[3-(1,3-benzothiazol-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide

C21H15FN6OS — CID 59320276

IUPAC4-[3-(1,3-benzothiazol-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2ccc3nnc(Cc4ccc5ncsc5c4)n3n2)cc1F
InChIInChI=1S/C21H15FN6OS/c1-23-21(29)14-4-3-13(10-15(14)22)16-6-7-19-25-26-20(28(19)27-16)9-12-2-5-17-18(8-12)30-11-24-17/h2-8,10-11H,9H2,1H3,(H,23,29)
InChIKeyPQJXNSMYBDZXHB-UHFFFAOYSA-N
MW418.46 g/mol
LogP3.49
Rot. Bonds4

About 4-[3-(1,3-benzothiazol-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide

4-[3-(1,3-benzothiazol-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide (PubChem CID 59320276) has the molecular formula C21H15FN6OS and a molecular weight of 418.46 g/mol. Its IUPAC name is 4-[3-(1,3-benzothiazol-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name4-[3-(1,3-benzothiazol-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide
PubChem CID59320276
Molecular FormulaC21H15FN6OS
Molecular Weight418.46 g/mol
Exact Mass418.10
IUPAC Name4-[3-(1,3-benzothiazol-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2ccc3nnc(Cc4ccc5ncsc5c4)n3n2)cc1F
InChIInChI=1S/C21H15FN6OS/c1-23-21(29)14-4-3-13(10-15(14)22)16-6-7-19-25-26-20(28(19)27-16)9-12-2-5-17-18(8-12)30-11-24-17/h2-8,10-11H,9H2,1H3,(H,23,29)
InChIKeyPQJXNSMYBDZXHB-UHFFFAOYSA-N
XLogP3.49
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-benzothiazol-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide?
The IUPAC name of 4-[3-(1,3-benzothiazol-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide (CID 59320276) is 4-[3-(1,3-benzothiazol-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for 4-[3-(1,3-benzothiazol-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for 4-[3-(1,3-benzothiazol-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide is CNC(=O)c1ccc(-c2ccc3nnc(Cc4ccc5ncsc5c4)n3n2)cc1F.
What is the InChIKey of 4-[3-(1,3-benzothiazol-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide?
The InChIKey is PQJXNSMYBDZXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN6OS/c1-23-21(29)14-4-3-13(10-15(14)22)16-6-7-19-25-26-20(28(19)27-16)9-12-2-5-17-18(8-12)30-11-24-17/h2-8,10-11H,9H2,1H3,(H,23,29).
What are the key properties of 4-[3-(1,3-benzothiazol-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide?
4-[3-(1,3-benzothiazol-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide has a molecular weight of 418.46 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3-benzothiazol-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 59320276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).