2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-ethylpiperidin-4-yl)acetamide

C23H34ClN5OS — CID 17481924

IUPAC2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-ethylpiperidin-4-yl)acetamide
SMILESCCCCCCn1c(SCC(=O)NC2CCN(CC)CC2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C23H34ClN5OS/c1-3-5-6-7-14-29-22(18-8-10-19(24)11-9-18)26-27-23(29)31-17-21(30)25-20-12-15-28(4-2)16-13-20/h8-11,20H,3-7,12-17H2,1-2H3,(H,25,30)
InChIKeyJPGPVSAIWRYWGB-UHFFFAOYSA-N
MW464.08 g/mol
LogP4.87
Rot. Bonds11

About 2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-ethylpiperidin-4-yl)acetamide

2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-ethylpiperidin-4-yl)acetamide (PubChem CID 17481924) has the molecular formula C23H34ClN5OS and a molecular weight of 464.08 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-ethylpiperidin-4-yl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-ethylpiperidin-4-yl)acetamide
PubChem CID17481924
Molecular FormulaC23H34ClN5OS
Molecular Weight464.08 g/mol
Exact Mass463.22
IUPAC Name2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-ethylpiperidin-4-yl)acetamide
SMILESCCCCCCn1c(SCC(=O)NC2CCN(CC)CC2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C23H34ClN5OS/c1-3-5-6-7-14-29-22(18-8-10-19(24)11-9-18)26-27-23(29)31-17-21(30)25-20-12-15-28(4-2)16-13-20/h8-11,20H,3-7,12-17H2,1-2H3,(H,25,30)
InChIKeyJPGPVSAIWRYWGB-UHFFFAOYSA-N
XLogP4.87
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.08
LogP ≤ 54.87
H-Bond Donors ≤ 51
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-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylacetamide
CID 7688752
N-carbamoyl-3-[[5-(4-chlorophenyl)-4-octyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24587298
2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 24570262
2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
CID 4676175
ethyl 1-[2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
CID 55318266
2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
CID 3959206
N-cyclopentyl-2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17381815
N-(4-chlorophenyl)-2-[[5-(4-chlorophenyl)-4-(3-ethoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16659232
N-(1-benzylpiperidin-4-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 167761111
N-cyclopropyl-2-[[4-methyl-5-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6465853
N-cyclohexyl-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 977718
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide
CID 7169594

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-ethylpiperidin-4-yl)acetamide?
The IUPAC name of 2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-ethylpiperidin-4-yl)acetamide (CID 17481924) is 2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-ethylpiperidin-4-yl)acetamide.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-ethylpiperidin-4-yl)acetamide?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-ethylpiperidin-4-yl)acetamide is CCCCCCn1c(SCC(=O)NC2CCN(CC)CC2)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-ethylpiperidin-4-yl)acetamide?
The InChIKey is JPGPVSAIWRYWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34ClN5OS/c1-3-5-6-7-14-29-22(18-8-10-19(24)11-9-18)26-27-23(29)31-17-21(30)25-20-12-15-28(4-2)16-13-20/h8-11,20H,3-7,12-17H2,1-2H3,(H,25,30).
What are the key properties of 2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-ethylpiperidin-4-yl)acetamide?
2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-ethylpiperidin-4-yl)acetamide has a molecular weight of 464.08 g/mol, XLogP of 4.87, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-ethylpiperidin-4-yl)acetamide is sourced from PubChem (CID 17481924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).