2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone

C12H18F3N5OS — CID 2403078

IUPAC2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)CSc1nnc(C(F)(F)F)n1N
InChIInChI=1S/C12H18F3N5OS/c1-7-4-3-5-8(2)19(7)9(21)6-22-11-18-17-10(20(11)16)12(13,14)15/h7-8H,3-6,16H2,1-2H3/t7-,8+
InChIKeyFBUVNHCCMCCLQI-OCAPTIKFSA-N
MW337.37 g/mol
LogP1.89
Rot. Bonds3

About 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone

2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone (PubChem CID 2403078) has the molecular formula C12H18F3N5OS and a molecular weight of 337.37 g/mol. Its IUPAC name is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone
PubChem CID2403078
Molecular FormulaC12H18F3N5OS
Molecular Weight337.37 g/mol
Exact Mass337.12
IUPAC Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)CSc1nnc(C(F)(F)F)n1N
InChIInChI=1S/C12H18F3N5OS/c1-7-4-3-5-8(2)19(7)9(21)6-22-11-18-17-10(20(11)16)12(13,14)15/h7-8H,3-6,16H2,1-2H3/t7-,8+
InChIKeyFBUVNHCCMCCLQI-OCAPTIKFSA-N
XLogP1.89
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone with MolForge

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Related Compounds

N-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 2404227
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylacetamide
CID 2433934
2-[(4-amino-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-methylpropanamide
CID 16289595
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
CID 2403704
1-(2,6-Dimethylpiperidin-1-yl)-2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3212515
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-cycloheptylacetamide
CID 7845286
2-(4-Ethyl-5-propyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(2-methyl-piperidin-1-yl)-ethanone
CID 3212506
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide
CID 2603957
N-cyclohexyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4203055
2-[[4-Amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 4362815
1-(3,5-Dimethylpiperidin-1-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 5171900
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylpropanamide
CID 16271163

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone (CID 2403078) is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone is C[C@@H]1CCC[C@H](C)N1C(=O)CSc1nnc(C(F)(F)F)n1N.
What is the InChIKey of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone?
The InChIKey is FBUVNHCCMCCLQI-OCAPTIKFSA-N. The full InChI is InChI=1S/C12H18F3N5OS/c1-7-4-3-5-8(2)19(7)9(21)6-22-11-18-17-10(20(11)16)12(13,14)15/h7-8H,3-6,16H2,1-2H3/t7-,8+.
What are the key properties of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone?
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone has a molecular weight of 337.37 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 2403078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).