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

C13H13F2N7OS2 — CID 133426542

IUPAC5-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
SMILESFC(F)c1nnc2ccc(Sc3nnc(NCC4CCCO4)s3)nn12
InChIInChI=1S/C13H13F2N7OS2/c14-10(15)11-18-17-8-3-4-9(21-22(8)11)24-13-20-19-12(25-13)16-6-7-2-1-5-23-7/h3-4,7,10H,1-2,5-6H2,(H,16,19)
InChIKeyFDXRWESCYOWQKR-UHFFFAOYSA-N
MW385.43 g/mol
LogP2.66
Rot. Bonds6

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

5-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 133426542) has the molecular formula C13H13F2N7OS2 and a molecular weight of 385.43 g/mol. Its IUPAC name is 5-[[3-(difluoromethyl)-[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-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
PubChem CID133426542
Molecular FormulaC13H13F2N7OS2
Molecular Weight385.43 g/mol
Exact Mass385.06
IUPAC Name5-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
SMILESFC(F)c1nnc2ccc(Sc3nnc(NCC4CCCO4)s3)nn12
InChIInChI=1S/C13H13F2N7OS2/c14-10(15)11-18-17-8-3-4-9(21-22(8)11)24-13-20-19-12(25-13)16-6-7-2-1-5-23-7/h3-4,7,10H,1-2,5-6H2,(H,16,19)
InChIKeyFDXRWESCYOWQKR-UHFFFAOYSA-N
XLogP2.66
TPSA90.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-[[3-(difluoromethyl)-[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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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(difluoromethyl)-[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-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine (CID 133426542) is 5-[[3-(difluoromethyl)-[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-(difluoromethyl)-[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-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine is FC(F)c1nnc2ccc(Sc3nnc(NCC4CCCO4)s3)nn12.
What is the InChIKey of 5-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is FDXRWESCYOWQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N7OS2/c14-10(15)11-18-17-8-3-4-9(21-22(8)11)24-13-20-19-12(25-13)16-6-7-2-1-5-23-7/h3-4,7,10H,1-2,5-6H2,(H,16,19).
What are the key properties of 5-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine?
5-[[3-(difluoromethyl)-[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 385.43 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(difluoromethyl)-[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 133426542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).