1-[[4-benzyl-5-(2-ethoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]piperidine

C19H28N4OS — CID 47003859

IUPAC1-[[4-benzyl-5-(2-ethoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]piperidine
SMILESCCOCCSc1nnc(CN2CCCCC2)n1Cc1ccccc1
InChIInChI=1S/C19H28N4OS/c1-2-24-13-14-25-19-21-20-18(16-22-11-7-4-8-12-22)23(19)15-17-9-5-3-6-10-17/h3,5-6,9-10H,2,4,7-8,11-16H2,1H3
InChIKeyNHOGOJZBNVQUCN-UHFFFAOYSA-N
MW360.53 g/mol
LogP3.44
Rot. Bonds9

About 1-[[4-benzyl-5-(2-ethoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]piperidine

1-[[4-benzyl-5-(2-ethoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]piperidine (PubChem CID 47003859) has the molecular formula C19H28N4OS and a molecular weight of 360.53 g/mol. Its IUPAC name is 1-[[4-benzyl-5-(2-ethoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]piperidine.

Molecular Properties

Compound Name1-[[4-benzyl-5-(2-ethoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]piperidine
PubChem CID47003859
Molecular FormulaC19H28N4OS
Molecular Weight360.53 g/mol
Exact Mass360.20
IUPAC Name1-[[4-benzyl-5-(2-ethoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]piperidine
SMILESCCOCCSc1nnc(CN2CCCCC2)n1Cc1ccccc1
InChIInChI=1S/C19H28N4OS/c1-2-24-13-14-25-19-21-20-18(16-22-11-7-4-8-12-22)23(19)15-17-9-5-3-6-10-17/h3,5-6,9-10H,2,4,7-8,11-16H2,1H3
InChIKeyNHOGOJZBNVQUCN-UHFFFAOYSA-N
XLogP3.44
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.53
LogP ≤ 53.44
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

3-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 30548685
1-[[4-benzyl-5-[(3,5-dimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine
CID 52553067
3-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropane-1-sulfonamide
CID 56529090
4-benzyl-3-(2-chlorophenyl)-5-(2-ethoxyethylsulfanyl)-1,2,4-triazole
CID 84601804
2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 30473320
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 16565143
1-[[4-benzyl-5-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine
CID 16594059
1-[[5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine
CID 99136913
4-benzyl-3-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methylsulfanyl]-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 60524423
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 16515405
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethylphenyl)ethanone
CID 16515383
8-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
CID 24594204

Frequently Asked Questions

What is the IUPAC name of 1-[[4-benzyl-5-(2-ethoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]piperidine?
The IUPAC name of 1-[[4-benzyl-5-(2-ethoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]piperidine (CID 47003859) is 1-[[4-benzyl-5-(2-ethoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]piperidine.
What is the SMILES notation for 1-[[4-benzyl-5-(2-ethoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]piperidine?
The canonical SMILES for 1-[[4-benzyl-5-(2-ethoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]piperidine is CCOCCSc1nnc(CN2CCCCC2)n1Cc1ccccc1.
What is the InChIKey of 1-[[4-benzyl-5-(2-ethoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]piperidine?
The InChIKey is NHOGOJZBNVQUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4OS/c1-2-24-13-14-25-19-21-20-18(16-22-11-7-4-8-12-22)23(19)15-17-9-5-3-6-10-17/h3,5-6,9-10H,2,4,7-8,11-16H2,1H3.
What are the key properties of 1-[[4-benzyl-5-(2-ethoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]piperidine?
1-[[4-benzyl-5-(2-ethoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]piperidine has a molecular weight of 360.53 g/mol, XLogP of 3.44, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-benzyl-5-(2-ethoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]piperidine is sourced from PubChem (CID 47003859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).