1-[[5-(2-methoxyethylsulfanyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidine

C18H23F3N4OS — CID 134058268

IUPAC1-[[5-(2-methoxyethylsulfanyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidine
SMILESCOCCSc1nnc(CN2CCCCC2)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C18H23F3N4OS/c1-26-11-12-27-17-23-22-16(13-24-9-5-2-6-10-24)25(17)15-8-4-3-7-14(15)18(19,20)21/h3-4,7-8H,2,5-6,9-13H2,1H3
InChIKeyNCUSCJQKOMYNIU-UHFFFAOYSA-N
MW400.47 g/mol
LogP4.01
Rot. Bonds7

About 1-[[5-(2-methoxyethylsulfanyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidine

1-[[5-(2-methoxyethylsulfanyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidine (PubChem CID 134058268) has the molecular formula C18H23F3N4OS and a molecular weight of 400.47 g/mol. Its IUPAC name is 1-[[5-(2-methoxyethylsulfanyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidine.

Molecular Properties

Compound Name1-[[5-(2-methoxyethylsulfanyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidine
PubChem CID134058268
Molecular FormulaC18H23F3N4OS
Molecular Weight400.47 g/mol
Exact Mass400.15
IUPAC Name1-[[5-(2-methoxyethylsulfanyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidine
SMILESCOCCSc1nnc(CN2CCCCC2)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C18H23F3N4OS/c1-26-11-12-27-17-23-22-16(13-24-9-5-2-6-10-24)25(17)15-8-4-3-7-14(15)18(19,20)21/h3-4,7-8H,2,5-6,9-13H2,1H3
InChIKeyNCUSCJQKOMYNIU-UHFFFAOYSA-N
XLogP4.01
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 42426325
N-(4-fluorophenyl)-2-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41289267
5-cyclopropyl-3-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 60564838
N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31628736
1-[[5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine
CID 99136913
N-(3-methoxypropyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 33017166
N-(2-methoxyethylcarbamoyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16515238
1-[[4-benzyl-5-(2-ethoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]piperidine
CID 47003859
1-[[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine
CID 30394557
1-[[5-[(2-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine
CID 112777447
4-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 84603091
4-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methoxyphenyl)-1,3-thiazole
CID 16515730

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2-methoxyethylsulfanyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidine?
The IUPAC name of 1-[[5-(2-methoxyethylsulfanyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidine (CID 134058268) is 1-[[5-(2-methoxyethylsulfanyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidine.
What is the SMILES notation for 1-[[5-(2-methoxyethylsulfanyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidine?
The canonical SMILES for 1-[[5-(2-methoxyethylsulfanyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidine is COCCSc1nnc(CN2CCCCC2)n1-c1ccccc1C(F)(F)F.
What is the InChIKey of 1-[[5-(2-methoxyethylsulfanyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidine?
The InChIKey is NCUSCJQKOMYNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4OS/c1-26-11-12-27-17-23-22-16(13-24-9-5-2-6-10-24)25(17)15-8-4-3-7-14(15)18(19,20)21/h3-4,7-8H,2,5-6,9-13H2,1H3.
What are the key properties of 1-[[5-(2-methoxyethylsulfanyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidine?
1-[[5-(2-methoxyethylsulfanyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidine has a molecular weight of 400.47 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2-methoxyethylsulfanyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidine is sourced from PubChem (CID 134058268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).