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

C24H30N4O2S — CID 99136913

IUPAC1-[[5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine
SMILESCCOc1ccc(OCCSc2nnc(CN3CCCCC3)n2-c2ccccc2)cc1
InChIInChI=1S/C24H30N4O2S/c1-2-29-21-11-13-22(14-12-21)30-17-18-31-24-26-25-23(19-27-15-7-4-8-16-27)28(24)20-9-5-3-6-10-20/h3,5-6,9-14H,2,4,7-8,15-19H2,1H3
InChIKeyCEWSMSQUOFQYBV-UHFFFAOYSA-N
MW438.60 g/mol
LogP4.82
Rot. Bonds10

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

1-[[5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine (PubChem CID 99136913) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is 1-[[5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine.

Molecular Properties

Compound Name1-[[5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine
PubChem CID99136913
Molecular FormulaC24H30N4O2S
Molecular Weight438.60 g/mol
Exact Mass438.21
IUPAC Name1-[[5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine
SMILESCCOc1ccc(OCCSc2nnc(CN3CCCCC3)n2-c2ccccc2)cc1
InChIInChI=1S/C24H30N4O2S/c1-2-29-21-11-13-22(14-12-21)30-17-18-31-24-26-25-23(19-27-15-7-4-8-16-27)28(24)20-9-5-3-6-10-20/h3,5-6,9-14H,2,4,7-8,15-19H2,1H3
InChIKeyCEWSMSQUOFQYBV-UHFFFAOYSA-N
XLogP4.82
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 84603091
3-[(1-methylimidazol-2-yl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 52662315
1-[[5-[(2-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine
CID 112777447
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-(1-methylpyrrol-2-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 31394851
(2R)-1-(2-tert-butylphenoxy)-3-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 25352057
N-(tert-butylcarbamoyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16515181
3-(4-methoxyphenyl)-5-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
CID 24604672
N-(3-methoxypropyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 33017166
3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazole
CID 5004145

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine?
The IUPAC name of 1-[[5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine (CID 99136913) is 1-[[5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine.
What is the SMILES notation for 1-[[5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine?
The canonical SMILES for 1-[[5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine is CCOc1ccc(OCCSc2nnc(CN3CCCCC3)n2-c2ccccc2)cc1.
What is the InChIKey of 1-[[5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine?
The InChIKey is CEWSMSQUOFQYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2S/c1-2-29-21-11-13-22(14-12-21)30-17-18-31-24-26-25-23(19-27-15-7-4-8-16-27)28(24)20-9-5-3-6-10-20/h3,5-6,9-14H,2,4,7-8,15-19H2,1H3.
What are the key properties of 1-[[5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine?
1-[[5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine has a molecular weight of 438.60 g/mol, XLogP of 4.82, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine is sourced from PubChem (CID 99136913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).