3-[(4-fluorophenyl)methylsulfanyl]-6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazine

C17H12FN5S — CID 7532083

IUPAC3-[(4-fluorophenyl)methylsulfanyl]-6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFc1ccc(CSc2nnc3ccc(-c4ccncc4)nn23)cc1
InChIInChI=1S/C17H12FN5S/c18-14-3-1-12(2-4-14)11-24-17-21-20-16-6-5-15(22-23(16)17)13-7-9-19-10-8-13/h1-10H,11H2
InChIKeyNKQQHGAFJDQEFC-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.62
Rot. Bonds4

About 3-[(4-fluorophenyl)methylsulfanyl]-6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazine

3-[(4-fluorophenyl)methylsulfanyl]-6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 7532083) has the molecular formula C17H12FN5S and a molecular weight of 337.38 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylsulfanyl]-6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylsulfanyl]-6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID7532083
Molecular FormulaC17H12FN5S
Molecular Weight337.38 g/mol
Exact Mass337.08
IUPAC Name3-[(4-fluorophenyl)methylsulfanyl]-6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFc1ccc(CSc2nnc3ccc(-c4ccncc4)nn23)cc1
InChIInChI=1S/C17H12FN5S/c18-14-3-1-12(2-4-14)11-24-17-21-20-16-6-5-15(22-23(16)17)13-7-9-19-10-8-13/h1-10H,11H2
InChIKeyNKQQHGAFJDQEFC-UHFFFAOYSA-N
XLogP3.62
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazine (CID 7532083) is 3-[(4-fluorophenyl)methylsulfanyl]-6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-[(4-fluorophenyl)methylsulfanyl]-6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-[(4-fluorophenyl)methylsulfanyl]-6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazine is Fc1ccc(CSc2nnc3ccc(-c4ccncc4)nn23)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methylsulfanyl]-6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is NKQQHGAFJDQEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN5S/c18-14-3-1-12(2-4-14)11-24-17-21-20-16-6-5-15(22-23(16)17)13-7-9-19-10-8-13/h1-10H,11H2.
What are the key properties of 3-[(4-fluorophenyl)methylsulfanyl]-6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazine?
3-[(4-fluorophenyl)methylsulfanyl]-6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 337.38 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methylsulfanyl]-6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 7532083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).