3-(difluoromethyl)-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine

C15H12F2N4O2S — CID 133425217

IUPAC3-(difluoromethyl)-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)c1nnc2ccc(Sc3ccc4c(c3)OCCCO4)nn12
InChIInChI=1S/C15H12F2N4O2S/c16-14(17)15-19-18-12-4-5-13(20-21(12)15)24-9-2-3-10-11(8-9)23-7-1-6-22-10/h2-5,8,14H,1,6-7H2
InChIKeyDIAWVGCWRFXAKZ-UHFFFAOYSA-N
MW350.35 g/mol
LogP3.37
Rot. Bonds3

About 3-(difluoromethyl)-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine

3-(difluoromethyl)-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 133425217) has the molecular formula C15H12F2N4O2S and a molecular weight of 350.35 g/mol. Its IUPAC name is 3-(difluoromethyl)-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-(difluoromethyl)-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID133425217
Molecular FormulaC15H12F2N4O2S
Molecular Weight350.35 g/mol
Exact Mass350.06
IUPAC Name3-(difluoromethyl)-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)c1nnc2ccc(Sc3ccc4c(c3)OCCCO4)nn12
InChIInChI=1S/C15H12F2N4O2S/c16-14(17)15-19-18-12-4-5-13(20-21(12)15)24-9-2-3-10-11(8-9)23-7-1-6-22-10/h2-5,8,14H,1,6-7H2
InChIKeyDIAWVGCWRFXAKZ-UHFFFAOYSA-N
XLogP3.37
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133435705
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridazine-3-carboxylic acid
CID 115479664
2-cyclopropyl-5-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazole
CID 133428472
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridine-3-carboximidamide
CID 115479801
3-(difluoromethyl)-6-(3-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133365897
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methylpyrimidin-2-amine
CID 115480572
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-6-methyl-4-pyridinyl]methanamine
CID 114769914
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-phenyltetrazole
CID 9108489
2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
CID 133425470
3-(difluoromethyl)-6-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 133427367
2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 133425563
3-(difluoromethyl)-6-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 133443978

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-(difluoromethyl)-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 133425217) is 3-(difluoromethyl)-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-(difluoromethyl)-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-(difluoromethyl)-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine is FC(F)c1nnc2ccc(Sc3ccc4c(c3)OCCCO4)nn12.
What is the InChIKey of 3-(difluoromethyl)-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is DIAWVGCWRFXAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N4O2S/c16-14(17)15-19-18-12-4-5-13(20-21(12)15)24-9-2-3-10-11(8-9)23-7-1-6-22-10/h2-5,8,14H,1,6-7H2.
What are the key properties of 3-(difluoromethyl)-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine?
3-(difluoromethyl)-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 350.35 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 133425217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).