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

C20H15FN6S2 — CID 155528028

IUPACN-ethyl-6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-amine
SMILESCCNc1nc2ccc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2s1
InChIInChI=1S/C20H15FN6S2/c1-2-22-19-23-16-8-7-14(11-17(16)29-19)28-20-25-24-18-10-9-15(26-27(18)20)12-3-5-13(21)6-4-12/h3-11H,2H2,1H3,(H,22,23)
InChIKeyFXSAUUNZLUWLRE-UHFFFAOYSA-N
MW422.51 g/mol
LogP5.12
Rot. Bonds5

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

N-ethyl-6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-amine (PubChem CID 155528028) has the molecular formula C20H15FN6S2 and a molecular weight of 422.51 g/mol. Its IUPAC name is N-ethyl-6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-ethyl-6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-amine
PubChem CID155528028
Molecular FormulaC20H15FN6S2
Molecular Weight422.51 g/mol
Exact Mass422.08
IUPAC NameN-ethyl-6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-amine
SMILESCCNc1nc2ccc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2s1
InChIInChI=1S/C20H15FN6S2/c1-2-22-19-23-16-8-7-14(11-17(16)29-19)28-20-25-24-18-10-9-15(26-27(18)20)12-3-5-13(21)6-4-12/h3-11H,2H2,1H3,(H,22,23)
InChIKeyFXSAUUNZLUWLRE-UHFFFAOYSA-N
XLogP5.12
TPSA68.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.51
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-ethyl-6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-amine (CID 155528028) is N-ethyl-6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-ethyl-6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-ethyl-6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-amine is CCNc1nc2ccc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2s1.
What is the InChIKey of N-ethyl-6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-amine?
The InChIKey is FXSAUUNZLUWLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN6S2/c1-2-22-19-23-16-8-7-14(11-17(16)29-19)28-20-25-24-18-10-9-15(26-27(18)20)12-3-5-13(21)6-4-12/h3-11H,2H2,1H3,(H,22,23).
What are the key properties of N-ethyl-6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-amine?
N-ethyl-6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-amine has a molecular weight of 422.51 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 155528028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).