2-[[5-[(1R)-1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide

C17H22F3N5OS — CID 2161353

IUPAC2-[[5-[(1R)-1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC[C@H](c1nnc(SCC(=O)NCC(F)(F)F)n1-c1ccccc1)N(C)C
InChIInChI=1S/C17H22F3N5OS/c1-4-13(24(2)3)15-22-23-16(25(15)12-8-6-5-7-9-12)27-10-14(26)21-11-17(18,19)20/h5-9,13H,4,10-11H2,1-3H3,(H,21,26)/t13-/m1/s1
InChIKeyUXNVGCPERNSBJZ-CYBMUJFWSA-N
MW401.46 g/mol
LogP3.05
Rot. Bonds8

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

2-[[5-[(1R)-1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 2161353) has the molecular formula C17H22F3N5OS and a molecular weight of 401.46 g/mol. Its IUPAC name is 2-[[5-[(1R)-1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(1R)-1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID2161353
Molecular FormulaC17H22F3N5OS
Molecular Weight401.46 g/mol
Exact Mass401.15
IUPAC Name2-[[5-[(1R)-1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC[C@H](c1nnc(SCC(=O)NCC(F)(F)F)n1-c1ccccc1)N(C)C
InChIInChI=1S/C17H22F3N5OS/c1-4-13(24(2)3)15-22-23-16(25(15)12-8-6-5-7-9-12)27-10-14(26)21-11-17(18,19)20/h5-9,13H,4,10-11H2,1-3H3,(H,21,26)/t13-/m1/s1
InChIKeyUXNVGCPERNSBJZ-CYBMUJFWSA-N
XLogP3.05
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-[(1S)-1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2123079
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(1R)-1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2161349
N-(4-acetylphenyl)-2-[[5-[1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4240117
2-[[5-[1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 4259258
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-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide
CID 7252558
2-[(5-pentan-3-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115391738
2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 16512178
2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 7249581
N-[2-(dimethylamino)-2-phenylethyl]-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112784131
dimethyl-[(1R)-1-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]ethyl]azanium
CID 2161378
2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 7252497

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(1R)-1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[[5-[(1R)-1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide (CID 2161353) is 2-[[5-[(1R)-1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[[5-[(1R)-1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[[5-[(1R)-1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide is CC[C@H](c1nnc(SCC(=O)NCC(F)(F)F)n1-c1ccccc1)N(C)C.
What is the InChIKey of 2-[[5-[(1R)-1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is UXNVGCPERNSBJZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H22F3N5OS/c1-4-13(24(2)3)15-22-23-16(25(15)12-8-6-5-7-9-12)27-10-14(26)21-11-17(18,19)20/h5-9,13H,4,10-11H2,1-3H3,(H,21,26)/t13-/m1/s1.
What are the key properties of 2-[[5-[(1R)-1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[[5-[(1R)-1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 401.46 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(1R)-1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 2161353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).