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

C12H11F3N8OS — CID 16605630

IUPAC6-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)(F)c1nnc2ccc(Sc3nnnn3CC3CCCO3)nn12
InChIInChI=1S/C12H11F3N8OS/c13-12(14,15)10-17-16-8-3-4-9(19-23(8)10)25-11-18-20-21-22(11)6-7-2-1-5-24-7/h3-4,7H,1-2,5-6H2
InChIKeyHCKWEWQMKLXVTC-UHFFFAOYSA-N
MW372.34 g/mol
LogP1.46
Rot. Bonds4

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

6-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 16605630) has the molecular formula C12H11F3N8OS and a molecular weight of 372.34 g/mol. Its IUPAC name is 6-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID16605630
Molecular FormulaC12H11F3N8OS
Molecular Weight372.34 g/mol
Exact Mass372.07
IUPAC Name6-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)(F)c1nnc2ccc(Sc3nnnn3CC3CCCO3)nn12
InChIInChI=1S/C12H11F3N8OS/c13-12(14,15)10-17-16-8-3-4-9(19-23(8)10)25-11-18-20-21-22(11)6-7-2-1-5-24-7/h3-4,7H,1-2,5-6H2
InChIKeyHCKWEWQMKLXVTC-UHFFFAOYSA-N
XLogP1.46
TPSA95.91 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.34
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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
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
3-(Difluoromethyl)-6-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 133426491
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 6-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 16605630) is 6-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is FC(F)(F)c1nnc2ccc(Sc3nnnn3CC3CCCO3)nn12.
What is the InChIKey of 6-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is HCKWEWQMKLXVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N8OS/c13-12(14,15)10-17-16-8-3-4-9(19-23(8)10)25-11-18-20-21-22(11)6-7-2-1-5-24-7/h3-4,7H,1-2,5-6H2.
What are the key properties of 6-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 372.34 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 16605630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).