N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanylacetamide

C16H12ClF3N4OS — CID 112811926

IUPACN-[4-chloro-2-(trifluoromethyl)phenyl]-2-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanylacetamide
SMILESCc1nnc(SCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)c(C#N)c1C
InChIInChI=1S/C16H12ClF3N4OS/c1-8-9(2)23-24-15(11(8)6-21)26-7-14(25)22-13-4-3-10(17)5-12(13)16(18,19)20/h3-5H,7H2,1-2H3,(H,22,25)
InChIKeyFARHAIIQSXZDSH-UHFFFAOYSA-N
MW400.81 g/mol
LogP4.37
Rot. Bonds4

About N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanylacetamide

N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanylacetamide (PubChem CID 112811926) has the molecular formula C16H12ClF3N4OS and a molecular weight of 400.81 g/mol. Its IUPAC name is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanylacetamide
PubChem CID112811926
Molecular FormulaC16H12ClF3N4OS
Molecular Weight400.81 g/mol
Exact Mass400.04
IUPAC NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanylacetamide
SMILESCc1nnc(SCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)c(C#N)c1C
InChIInChI=1S/C16H12ClF3N4OS/c1-8-9(2)23-24-15(11(8)6-21)26-7-14(25)22-13-4-3-10(17)5-12(13)16(18,19)20/h3-5H,7H2,1-2H3,(H,22,25)
InChIKeyFARHAIIQSXZDSH-UHFFFAOYSA-N
XLogP4.37
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.81
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 24630975
2-[[4-(4-chlorophenyl)-3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3128543
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(2,5-dichlorophenyl)sulfanylacetamide
CID 3338455
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
CID 51190620
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16518765
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
CID 16505741
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78915256
2-(4-bromophenyl)sulfanyl-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
CID 5140284
N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]pentanamide
CID 22781764
N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(dipropylamino)propanamide
CID 109033185
ethyl 4-[4-chloro-2-(trifluoromethyl)anilino]-4-oxobutanoate
CID 60660652
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(3-cyano-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]propanamide
CID 46624890

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanylacetamide?
The IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanylacetamide (CID 112811926) is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanylacetamide.
What is the SMILES notation for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanylacetamide?
The canonical SMILES for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanylacetamide is Cc1nnc(SCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)c(C#N)c1C.
What is the InChIKey of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanylacetamide?
The InChIKey is FARHAIIQSXZDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N4OS/c1-8-9(2)23-24-15(11(8)6-21)26-7-14(25)22-13-4-3-10(17)5-12(13)16(18,19)20/h3-5H,7H2,1-2H3,(H,22,25).
What are the key properties of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanylacetamide?
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanylacetamide has a molecular weight of 400.81 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanylacetamide is sourced from PubChem (CID 112811926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).