N-[4-(difluoromethylsulfanyl)phenyl]-2-[(8-methyl-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide

C21H17F2N5OS2 — CID 34883512

IUPACN-[4-(difluoromethylsulfanyl)phenyl]-2-[(8-methyl-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
SMILESCc1cc(-c2ccccc2)nn2c(SCC(=O)Nc3ccc(SC(F)F)cc3)nnc12
InChIInChI=1S/C21H17F2N5OS2/c1-13-11-17(14-5-3-2-4-6-14)27-28-19(13)25-26-21(28)30-12-18(29)24-15-7-9-16(10-8-15)31-20(22)23/h2-11,20H,12H2,1H3,(H,24,29)
InChIKeyNUDBPBIMLVEJJH-UHFFFAOYSA-N
MW457.53 g/mol
LogP5.15
Rot. Bonds7

About N-[4-(difluoromethylsulfanyl)phenyl]-2-[(8-methyl-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide

N-[4-(difluoromethylsulfanyl)phenyl]-2-[(8-methyl-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide (PubChem CID 34883512) has the molecular formula C21H17F2N5OS2 and a molecular weight of 457.53 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfanyl)phenyl]-2-[(8-methyl-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(difluoromethylsulfanyl)phenyl]-2-[(8-methyl-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
PubChem CID34883512
Molecular FormulaC21H17F2N5OS2
Molecular Weight457.53 g/mol
Exact Mass457.08
IUPAC NameN-[4-(difluoromethylsulfanyl)phenyl]-2-[(8-methyl-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
SMILESCc1cc(-c2ccccc2)nn2c(SCC(=O)Nc3ccc(SC(F)F)cc3)nnc12
InChIInChI=1S/C21H17F2N5OS2/c1-13-11-17(14-5-3-2-4-6-14)27-28-19(13)25-26-21(28)30-12-18(29)24-15-7-9-16(10-8-15)31-20(22)23/h2-11,20H,12H2,1H3,(H,24,29)
InChIKeyNUDBPBIMLVEJJH-UHFFFAOYSA-N
XLogP5.15
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(difluoromethylsulfanyl)phenyl]-2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4858465
N-[4-(difluoromethylsulfanyl)phenyl]-2-(6-methyl-2-phenylpyrimidin-4-yl)sulfanylacetamide
CID 2141688
N-[4-(difluoromethylsulfanyl)phenyl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 35655500
N-[4-(difluoromethylsulfanyl)phenyl]-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 112770636
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
CID 31225499
N-(4-chlorophenyl)-2-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
CID 7531190
N-[4-(difluoromethylsulfanyl)phenyl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16538144
2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
CID 2399962
N-(4-methoxyphenyl)-2-[(11-phenyl-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl)sulfanyl]acetamide
CID 45499595
ethyl 4-[[2-[(11-phenyl-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl)sulfanyl]acetyl]amino]benzoate
CID 45499607
N-(4-acetamidophenyl)-2-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 18572241
N-(4-methoxyphenyl)-2-[(6-phenyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)sulfanyl]acetamide
CID 18576915

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-2-[(8-methyl-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-2-[(8-methyl-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide (CID 34883512) is N-[4-(difluoromethylsulfanyl)phenyl]-2-[(8-methyl-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[4-(difluoromethylsulfanyl)phenyl]-2-[(8-methyl-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[4-(difluoromethylsulfanyl)phenyl]-2-[(8-methyl-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide is Cc1cc(-c2ccccc2)nn2c(SCC(=O)Nc3ccc(SC(F)F)cc3)nnc12.
What is the InChIKey of N-[4-(difluoromethylsulfanyl)phenyl]-2-[(8-methyl-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide?
The InChIKey is NUDBPBIMLVEJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5OS2/c1-13-11-17(14-5-3-2-4-6-14)27-28-19(13)25-26-21(28)30-12-18(29)24-15-7-9-16(10-8-15)31-20(22)23/h2-11,20H,12H2,1H3,(H,24,29).
What are the key properties of N-[4-(difluoromethylsulfanyl)phenyl]-2-[(8-methyl-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide?
N-[4-(difluoromethylsulfanyl)phenyl]-2-[(8-methyl-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide has a molecular weight of 457.53 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethylsulfanyl)phenyl]-2-[(8-methyl-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 34883512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).