4-[5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]morpholine

C12H10F3N7OS2 — CID 47983554

IUPAC4-[5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]morpholine
SMILESFC(F)(F)c1nnc2ccc(Sc3nnc(N4CCOCC4)s3)nn12
InChIInChI=1S/C12H10F3N7OS2/c13-12(14,15)9-17-16-7-1-2-8(20-22(7)9)24-11-19-18-10(25-11)21-3-5-23-6-4-21/h1-2H,3-6H2
InChIKeyPBBYQKMGWJOCAK-UHFFFAOYSA-N
MW389.39 g/mol
LogP1.98
Rot. Bonds3

About 4-[5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]morpholine

4-[5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]morpholine (PubChem CID 47983554) has the molecular formula C12H10F3N7OS2 and a molecular weight of 389.39 g/mol. Its IUPAC name is 4-[5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]morpholine.

Molecular Properties

Compound Name4-[5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]morpholine
PubChem CID47983554
Molecular FormulaC12H10F3N7OS2
Molecular Weight389.39 g/mol
Exact Mass389.03
IUPAC Name4-[5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]morpholine
SMILESFC(F)(F)c1nnc2ccc(Sc3nnc(N4CCOCC4)s3)nn12
InChIInChI=1S/C12H10F3N7OS2/c13-12(14,15)9-17-16-7-1-2-8(20-22(7)9)24-11-19-18-10(25-11)21-3-5-23-6-4-21/h1-2H,3-6H2
InChIKeyPBBYQKMGWJOCAK-UHFFFAOYSA-N
XLogP1.98
TPSA81.33 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

3-(Heptafluoropropyl)-6-(morpholin-4-yl)[1,2,4]triazolo[4,3-b]pyridazine
CID 607388
4-[3-(Trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]morpholine
CID 692461
6-[1-(Oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 16605630
4-(Tetrazolo[1,5-b]pyridazin-6-yl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]morpholine
CID 177329271
2-Methylsulfanyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazole
CID 17453143
N-(2-methoxyethyl)-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine
CID 18142187
N-butyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine
CID 24605217
N-prop-2-enyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine
CID 24605239
N-(oxolan-2-ylmethyl)-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine
CID 24605881
N-(3-ethoxypropyl)-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine
CID 24623865
6-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 26019619
6-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 26019622

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]morpholine?
The IUPAC name of 4-[5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]morpholine (CID 47983554) is 4-[5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]morpholine.
What is the SMILES notation for 4-[5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]morpholine?
The canonical SMILES for 4-[5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]morpholine is FC(F)(F)c1nnc2ccc(Sc3nnc(N4CCOCC4)s3)nn12.
What is the InChIKey of 4-[5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]morpholine?
The InChIKey is PBBYQKMGWJOCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N7OS2/c13-12(14,15)9-17-16-7-1-2-8(20-22(7)9)24-11-19-18-10(25-11)21-3-5-23-6-4-21/h1-2H,3-6H2.
What are the key properties of 4-[5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]morpholine?
4-[5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]morpholine has a molecular weight of 389.39 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]morpholine is sourced from PubChem (CID 47983554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).