4-[5-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]morpholine

C19H18F2N8OS — CID 133426359

IUPAC4-[5-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]morpholine
SMILESCc1ccc(-n2c(Sc3ccc4nnc(C(F)F)n4n3)nnc2N2CCOCC2)cc1
InChIInChI=1S/C19H18F2N8OS/c1-12-2-4-13(5-3-12)28-18(27-8-10-30-11-9-27)24-25-19(28)31-15-7-6-14-22-23-17(16(20)21)29(14)26-15/h2-7,16H,8-11H2,1H3
InChIKeyAGQOYVMSKWSTLV-UHFFFAOYSA-N
MW444.47 g/mol
LogP2.94
Rot. Bonds5

About 4-[5-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]morpholine

4-[5-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]morpholine (PubChem CID 133426359) has the molecular formula C19H18F2N8OS and a molecular weight of 444.47 g/mol. Its IUPAC name is 4-[5-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]morpholine.

Molecular Properties

Compound Name4-[5-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]morpholine
PubChem CID133426359
Molecular FormulaC19H18F2N8OS
Molecular Weight444.47 g/mol
Exact Mass444.13
IUPAC Name4-[5-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]morpholine
SMILESCc1ccc(-n2c(Sc3ccc4nnc(C(F)F)n4n3)nnc2N2CCOCC2)cc1
InChIInChI=1S/C19H18F2N8OS/c1-12-2-4-13(5-3-12)28-18(27-8-10-30-11-9-27)24-25-19(28)31-15-7-6-14-22-23-17(16(20)21)29(14)26-15/h2-7,16H,8-11H2,1H3
InChIKeyAGQOYVMSKWSTLV-UHFFFAOYSA-N
XLogP2.94
TPSA86.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 4-[5-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]morpholine with MolForge

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Related Compounds

2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanol
CID 35279392
4-[5-(2-bromoprop-2-enylsulfanyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]morpholine
CID 60561451
2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 46608831
N,N-diethyl-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18202769
3-(difluoromethyl)-6-(oxan-4-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 84593763
4-[5-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]morpholine
CID 46531176
4-[4-(4-methylphenyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]morpholine
CID 18200000
6-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133426790
N-methyl-3-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propane-1-sulfonamide
CID 56529205
4-[4-(4-methylphenyl)-5-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine
CID 24649711
1-(4-bromophenyl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 35279850
N-[2-(difluoromethoxy)phenyl]-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35280021

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]morpholine?
The IUPAC name of 4-[5-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]morpholine (CID 133426359) is 4-[5-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]morpholine.
What is the SMILES notation for 4-[5-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]morpholine?
The canonical SMILES for 4-[5-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]morpholine is Cc1ccc(-n2c(Sc3ccc4nnc(C(F)F)n4n3)nnc2N2CCOCC2)cc1.
What is the InChIKey of 4-[5-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]morpholine?
The InChIKey is AGQOYVMSKWSTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N8OS/c1-12-2-4-13(5-3-12)28-18(27-8-10-30-11-9-27)24-25-19(28)31-15-7-6-14-22-23-17(16(20)21)29(14)26-15/h2-7,16H,8-11H2,1H3.
What are the key properties of 4-[5-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]morpholine?
4-[5-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]morpholine has a molecular weight of 444.47 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]morpholine is sourced from PubChem (CID 133426359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).