3-(difluoromethyl)-6-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine

C12H12F2N8OS — CID 133426491

IUPAC3-(difluoromethyl)-6-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)c1nnc2ccc(Sc3nnnn3CC3CCCO3)nn12
InChIInChI=1S/C12H12F2N8OS/c13-10(14)11-16-15-8-3-4-9(18-22(8)11)24-12-17-19-20-21(12)6-7-2-1-5-23-7/h3-4,7,10H,1-2,5-6H2
InChIKeyBDFYFIZKJVCVML-UHFFFAOYSA-N
MW354.35 g/mol
LogP1.38
Rot. Bonds5

About 3-(difluoromethyl)-6-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine

3-(difluoromethyl)-6-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 133426491) has the molecular formula C12H12F2N8OS and a molecular weight of 354.35 g/mol. Its IUPAC name is 3-(difluoromethyl)-6-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-(difluoromethyl)-6-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID133426491
Molecular FormulaC12H12F2N8OS
Molecular Weight354.35 g/mol
Exact Mass354.08
IUPAC Name3-(difluoromethyl)-6-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)c1nnc2ccc(Sc3nnnn3CC3CCCO3)nn12
InChIInChI=1S/C12H12F2N8OS/c13-10(14)11-16-15-8-3-4-9(18-22(8)11)24-12-17-19-20-21(12)6-7-2-1-5-23-7/h3-4,7,10H,1-2,5-6H2
InChIKeyBDFYFIZKJVCVML-UHFFFAOYSA-N
XLogP1.38
TPSA95.91 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 3-(difluoromethyl)-6-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine with MolForge

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Related Compounds

6-[1-(Oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 16605630
6-(1-Propan-2-yltetrazol-5-yl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 17409069
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
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
6-(1-Cyclohexyltetrazol-5-yl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 26019670
4-[5-[[3-(Trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]morpholine
CID 47983554
4-[4-Ethyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,2,4-triazol-3-yl]morpholine
CID 55532299
N-ethyl-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133273809
[4-Propyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,2,4-triazol-3-yl]methanol
CID 133384728
6-(1-Cyclohexyltetrazol-5-yl)sulfanyl-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133426516
5-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 133426542

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-6-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-(difluoromethyl)-6-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine (CID 133426491) is 3-(difluoromethyl)-6-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-(difluoromethyl)-6-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-(difluoromethyl)-6-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine is FC(F)c1nnc2ccc(Sc3nnnn3CC3CCCO3)nn12.
What is the InChIKey of 3-(difluoromethyl)-6-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is BDFYFIZKJVCVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N8OS/c13-10(14)11-16-15-8-3-4-9(18-22(8)11)24-12-17-19-20-21(12)6-7-2-1-5-23-7/h3-4,7,10H,1-2,5-6H2.
What are the key properties of 3-(difluoromethyl)-6-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine?
3-(difluoromethyl)-6-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 354.35 g/mol, XLogP of 1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-6-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 133426491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).