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

C19H12F3N7OS — CID 133443978

IUPAC3-(difluoromethyl)-6-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFc1ccccc1-c1nnc(Sc2ccc3nnc(C(F)F)n3n2)n1Cc1ccco1
InChIInChI=1S/C19H12F3N7OS/c20-13-6-2-1-5-12(13)17-24-26-19(28(17)10-11-4-3-9-30-11)31-15-8-7-14-23-25-18(16(21)22)29(14)27-15/h1-9,16H,10H2
InChIKeySLOFGYJXSKGHMD-UHFFFAOYSA-N
MW443.41 g/mol
LogP4.25
Rot. Bonds6

About 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

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 (PubChem CID 133443978) has the molecular formula C19H12F3N7OS and a molecular weight of 443.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(difluoromethyl)-6-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID133443978
Molecular FormulaC19H12F3N7OS
Molecular Weight443.41 g/mol
Exact Mass443.08
IUPAC Name3-(difluoromethyl)-6-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFc1ccccc1-c1nnc(Sc2ccc3nnc(C(F)F)n3n2)n1Cc1ccco1
InChIInChI=1S/C19H12F3N7OS/c20-13-6-2-1-5-12(13)17-24-26-19(28(17)10-11-4-3-9-30-11)31-15-8-7-14-23-25-18(16(21)22)29(14)27-15/h1-9,16H,10H2
InChIKeySLOFGYJXSKGHMD-UHFFFAOYSA-N
XLogP4.25
TPSA86.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.41
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
6-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133427121
3-(2-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole
CID 2047939
6-[[5-(2,4-dichlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]tetrazolo[1,5-b]pyridazine
CID 24590317
6-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133426988
N-(4-acetamidophenyl)-2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2040418
6-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile
CID 133434106
2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 3965463
N-(4-butan-2-ylphenyl)-2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3822876
3-[1-(4-fluorophenyl)ethylsulfanyl]-4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazole
CID 112771264
2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 2039565
N-(2,6-dibromo-4-methylphenyl)-2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1399864

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Fc1ccccc1-c1nnc(Sc2ccc3nnc(C(F)F)n3n2)n1Cc1ccco1.
What is the InChIKey of 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?
The InChIKey is SLOFGYJXSKGHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N7OS/c20-13-6-2-1-5-12(13)17-24-26-19(28(17)10-11-4-3-9-30-11)31-15-8-7-14-23-25-18(16(21)22)29(14)27-15/h1-9,16H,10H2.
What are the key properties of 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?
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 has a molecular weight of 443.41 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 133443978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).