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

C23H24ClFN4OS — CID 126115263

IUPAC2-[[5-(4-chlorophenyl)-4-(4-fluorophenyl)-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(-c2ccc(Cl)cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C23H24ClFN4OS/c1-15-4-3-5-16(2)28(15)21(30)14-31-23-27-26-22(17-6-8-18(24)9-7-17)29(23)20-12-10-19(25)11-13-20/h6-13,15-16H,3-5,14H2,1-2H3/t15-,16+
InChIKeyZPIRZORJRQGMOJ-IYBDPMFKSA-N
MW458.99 g/mol
LogP5.61
Rot. Bonds5

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

2-[[5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone (PubChem CID 126115263) has the molecular formula C23H24ClFN4OS and a molecular weight of 458.99 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone
PubChem CID126115263
Molecular FormulaC23H24ClFN4OS
Molecular Weight458.99 g/mol
Exact Mass458.13
IUPAC Name2-[[5-(4-chlorophenyl)-4-(4-fluorophenyl)-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(-c2ccc(Cl)cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C23H24ClFN4OS/c1-15-4-3-5-16(2)28(15)21(30)14-31-23-27-26-22(17-6-8-18(24)9-7-17)29(23)20-12-10-19(25)11-13-20/h6-13,15-16H,3-5,14H2,1-2H3/t15-,16+
InChIKeyZPIRZORJRQGMOJ-IYBDPMFKSA-N
XLogP5.61
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.99
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1005672
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 7989648
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 7170363
2-[[4-(3,4-dichlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 2365211
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1295565
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3877381
2-[[5-(4-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 126114599
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1081387
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1081386
2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 5238166
2-[[4-(4-chlorophenyl)-5-[(1R)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 51637974
2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 42963686

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[[5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone (CID 126115263) is 2-[[5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-(4-fluorophenyl)-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(-c2ccc(Cl)cc2)n1-c1ccc(F)cc1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone?
The InChIKey is ZPIRZORJRQGMOJ-IYBDPMFKSA-N. The full InChI is InChI=1S/C23H24ClFN4OS/c1-15-4-3-5-16(2)28(15)21(30)14-31-23-27-26-22(17-6-8-18(24)9-7-17)29(23)20-12-10-19(25)11-13-20/h6-13,15-16H,3-5,14H2,1-2H3/t15-,16+.
What are the key properties of 2-[[5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone?
2-[[5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone has a molecular weight of 458.99 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 126115263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).