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

C13H12F3N7OS2 — CID 24605881

IUPACN-(oxolan-2-ylmethyl)-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)c1nnc2ccc(Sc3nnc(NCC4CCCO4)s3)nn12
InChIInChI=1S/C13H12F3N7OS2/c14-13(15,16)10-19-18-8-3-4-9(22-23(8)10)25-12-21-20-11(26-12)17-6-7-2-1-5-24-7/h3-4,7H,1-2,5-6H2,(H,17,20)
InChIKeyXBANGELYMJSYMC-UHFFFAOYSA-N
MW403.42 g/mol
LogP2.74
Rot. Bonds5

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

N-(oxolan-2-ylmethyl)-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 24605881) has the molecular formula C13H12F3N7OS2 and a molecular weight of 403.42 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID24605881
Molecular FormulaC13H12F3N7OS2
Molecular Weight403.42 g/mol
Exact Mass403.05
IUPAC NameN-(oxolan-2-ylmethyl)-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)c1nnc2ccc(Sc3nnc(NCC4CCCO4)s3)nn12
InChIInChI=1S/C13H12F3N7OS2/c14-13(15,16)10-19-18-8-3-4-9(22-23(8)10)25-12-21-20-11(26-12)17-6-7-2-1-5-24-7/h3-4,7H,1-2,5-6H2,(H,17,20)
InChIKeyXBANGELYMJSYMC-UHFFFAOYSA-N
XLogP2.74
TPSA90.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-(oxolan-2-ylmethyl)-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine 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
N-(tetrahydrofuran-2-ylmethyl)-3-(trifluoromethyl)[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 16581918
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-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-cyclopropyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine
CID 24605545
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
N-[[(2S)-oxolan-2-yl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 25572366
N-[[(2R)-oxolan-2-yl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 25572373
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 N-(oxolan-2-ylmethyl)-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 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) is N-(oxolan-2-ylmethyl)-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(oxolan-2-ylmethyl)-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine is FC(F)(F)c1nnc2ccc(Sc3nnc(NCC4CCCO4)s3)nn12.
What is the InChIKey of N-(oxolan-2-ylmethyl)-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is XBANGELYMJSYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N7OS2/c14-13(15,16)10-19-18-8-3-4-9(22-23(8)10)25-12-21-20-11(26-12)17-6-7-2-1-5-24-7/h3-4,7H,1-2,5-6H2,(H,17,20).
What are the key properties of N-(oxolan-2-ylmethyl)-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine?
N-(oxolan-2-ylmethyl)-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 403.42 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 24605881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).