N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-[(1S)-1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H23ClF3N5OS — CID 2123079

IUPACN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-[(1S)-1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC[C@@H](c1nnc(SCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)n1-c1ccccc1)N(C)C
InChIInChI=1S/C22H23ClF3N5OS/c1-4-18(30(2)3)20-28-29-21(31(20)15-8-6-5-7-9-15)33-13-19(32)27-17-11-10-14(23)12-16(17)22(24,25)26/h5-12,18H,4,13H2,1-3H3,(H,27,32)/t18-/m0/s1
InChIKeyJQYPFAKMHCNAIB-SFHVURJKSA-N
MW497.97 g/mol
LogP5.68
Rot. Bonds8

About N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-[(1S)-1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-[(1S)-1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2123079) has the molecular formula C22H23ClF3N5OS and a molecular weight of 497.97 g/mol. Its IUPAC name is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-[(1S)-1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-[(1S)-1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2123079
Molecular FormulaC22H23ClF3N5OS
Molecular Weight497.97 g/mol
Exact Mass497.13
IUPAC NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-[(1S)-1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC[C@@H](c1nnc(SCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)n1-c1ccccc1)N(C)C
InChIInChI=1S/C22H23ClF3N5OS/c1-4-18(30(2)3)20-28-29-21(31(20)15-8-6-5-7-9-15)33-13-19(32)27-17-11-10-14(23)12-16(17)22(24,25)26/h5-12,18H,4,13H2,1-3H3,(H,27,32)/t18-/m0/s1
InChIKeyJQYPFAKMHCNAIB-SFHVURJKSA-N
XLogP5.68
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.97
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(1R)-1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2161349
2-[[5-[(1R)-1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 2161353
N-(4-acetylphenyl)-2-[[5-[1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4240117
dimethyl-[(1R)-1-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]ethyl]azanium
CID 2161378
N-(4-chloro-3-nitrophenyl)-2-[[5-[(1R)-1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2088565
2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 16512246
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43868885
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2193891
2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-4-methylphenyl)acetamide
CID 16512160
2-[[5-[1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 4259258
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-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31723913

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-[(1S)-1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-[(1S)-1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2123079) is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-[(1S)-1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-[(1S)-1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-[(1S)-1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC[C@@H](c1nnc(SCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)n1-c1ccccc1)N(C)C.
What is the InChIKey of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-[(1S)-1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is JQYPFAKMHCNAIB-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23ClF3N5OS/c1-4-18(30(2)3)20-28-29-21(31(20)15-8-6-5-7-9-15)33-13-19(32)27-17-11-10-14(23)12-16(17)22(24,25)26/h5-12,18H,4,13H2,1-3H3,(H,27,32)/t18-/m0/s1.
What are the key properties of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-[(1S)-1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-[(1S)-1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 497.97 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-[(1S)-1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2123079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).