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

C9H5F3N6S3 — CID 17453143

IUPAC2-methylsulfanyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazole
SMILESCSc1nnc(Sc2ccc3nnc(C(F)(F)F)n3n2)s1
InChIInChI=1S/C9H5F3N6S3/c1-19-7-15-16-8(21-7)20-5-3-2-4-13-14-6(9(10,11)12)18(4)17-5/h2-3H,1H3
InChIKeyNSESGXOZYSPQDN-UHFFFAOYSA-N
MW350.38 g/mol
LogP2.87
Rot. Bonds3

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

2-methylsulfanyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazole (PubChem CID 17453143) has the molecular formula C9H5F3N6S3 and a molecular weight of 350.38 g/mol. Its IUPAC name is 2-methylsulfanyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-methylsulfanyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazole
PubChem CID17453143
Molecular FormulaC9H5F3N6S3
Molecular Weight350.38 g/mol
Exact Mass349.97
IUPAC Name2-methylsulfanyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazole
SMILESCSc1nnc(Sc2ccc3nnc(C(F)(F)F)n3n2)s1
InChIInChI=1S/C9H5F3N6S3/c1-19-7-15-16-8(21-7)20-5-3-2-4-13-14-6(9(10,11)12)18(4)17-5/h2-3H,1H3
InChIKeyNSESGXOZYSPQDN-UHFFFAOYSA-N
XLogP2.87
TPSA68.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-methylsulfanyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazole with MolForge

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Related Compounds

6-(1-Propan-2-yltetrazol-5-yl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 17409069
2-Tert-butyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-oxadiazole
CID 56783641
1,2,4-Triazino[4,3-b]pyridazine, 3-trifluoromethyl-6-(2-thiazolin-2-ylthio)-
CID 627694
2-[[3-(1,1,2,2,2-Pentafluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-4,5-dihydro-1,3-thiazole
CID 172003449
2-[[5-[[3-(Trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16605577
6-(1-Methyltetrazol-5-yl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 17422152
6-(1-Cyclopropyltetrazol-5-yl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 17449510
N-cyclohexyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine
CID 17466846
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-tert-butyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine
CID 18142373
6-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 18150239
6-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 18150255

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazole?
The IUPAC name of 2-methylsulfanyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazole (CID 17453143) is 2-methylsulfanyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-methylsulfanyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-methylsulfanyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazole is CSc1nnc(Sc2ccc3nnc(C(F)(F)F)n3n2)s1.
What is the InChIKey of 2-methylsulfanyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazole?
The InChIKey is NSESGXOZYSPQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N6S3/c1-19-7-15-16-8(21-7)20-5-3-2-4-13-14-6(9(10,11)12)18(4)17-5/h2-3H,1H3.
What are the key properties of 2-methylsulfanyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazole?
2-methylsulfanyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazole has a molecular weight of 350.38 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazole is sourced from PubChem (CID 17453143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).