5-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine

C18H16FN7OS2 — CID 133426563

IUPAC5-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
SMILESFc1ccccc1-c1nnc2ccc(Sc3nnc(NCC4CCCO4)s3)nn12
InChIInChI=1S/C18H16FN7OS2/c19-13-6-2-1-5-12(13)16-22-21-14-7-8-15(25-26(14)16)28-18-24-23-17(29-18)20-10-11-4-3-9-27-11/h1-2,5-8,11H,3-4,9-10H2,(H,20,23)
InChIKeyCPTQWLMLNMFRCA-UHFFFAOYSA-N
MW429.51 g/mol
LogP3.52
Rot. Bonds6

About 5-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine

5-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 133426563) has the molecular formula C18H16FN7OS2 and a molecular weight of 429.51 g/mol. Its IUPAC name is 5-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
PubChem CID133426563
Molecular FormulaC18H16FN7OS2
Molecular Weight429.51 g/mol
Exact Mass429.08
IUPAC Name5-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
SMILESFc1ccccc1-c1nnc2ccc(Sc3nnc(NCC4CCCO4)s3)nn12
InChIInChI=1S/C18H16FN7OS2/c19-13-6-2-1-5-12(13)16-22-21-14-7-8-15(25-26(14)16)28-18-24-23-17(29-18)20-10-11-4-3-9-27-11/h1-2,5-8,11H,3-4,9-10H2,(H,20,23)
InChIKeyCPTQWLMLNMFRCA-UHFFFAOYSA-N
XLogP3.52
TPSA90.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine with MolForge

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Related Compounds

5-[(2-methylphenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 46670484
2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
CID 133425711
N-(3-fluoro-4-methylphenyl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 51258783
N-(oxolan-2-ylmethyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 46540448
3-(2-fluorophenyl)-N-[(2-phenyloxolan-3-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133353323
N-[[(2S)-oxolan-2-yl]methyl]-2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 7099267
N-(5-chloro-2-fluorophenyl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 46639753
5-[(3-bromo-4-fluorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 55860295
6-chloro-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]quinoline-4-carbonitrile
CID 133426570
5-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 51091077
3-(2-fluorophenyl)-6-[4-(oxolan-2-yl)piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 127996193
N-[[(2S)-oxolan-2-yl]methyl]-5-thieno[3,2-d]pyrimidin-4-ylsulfanyl-1,3,4-thiadiazol-2-amine
CID 40811966

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine (CID 133426563) is 5-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine is Fc1ccccc1-c1nnc2ccc(Sc3nnc(NCC4CCCO4)s3)nn12.
What is the InChIKey of 5-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is CPTQWLMLNMFRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN7OS2/c19-13-6-2-1-5-12(13)16-22-21-14-7-8-15(25-26(14)16)28-18-24-23-17(29-18)20-10-11-4-3-9-27-11/h1-2,5-8,11H,3-4,9-10H2,(H,20,23).
What are the key properties of 5-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine?
5-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 429.51 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 133426563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).