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

C15H28N4OS — CID 26330577

IUPAC4-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-1-(2-methylpropyl)piperidine
SMILESCOCCSc1nnc(C2CCN(CC(C)C)CC2)n1C
InChIInChI=1S/C15H28N4OS/c1-12(2)11-19-7-5-13(6-8-19)14-16-17-15(18(14)3)21-10-9-20-4/h12-13H,5-11H2,1-4H3
InChIKeyXNUNJGIDLWBGCP-UHFFFAOYSA-N
MW312.48 g/mol
LogP2.39
Rot. Bonds7

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

4-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-1-(2-methylpropyl)piperidine (PubChem CID 26330577) has the molecular formula C15H28N4OS and a molecular weight of 312.48 g/mol. Its IUPAC name is 4-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-1-(2-methylpropyl)piperidine.

Molecular Properties

Compound Name4-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-1-(2-methylpropyl)piperidine
PubChem CID26330577
Molecular FormulaC15H28N4OS
Molecular Weight312.48 g/mol
Exact Mass312.20
IUPAC Name4-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-1-(2-methylpropyl)piperidine
SMILESCOCCSc1nnc(C2CCN(CC(C)C)CC2)n1C
InChIInChI=1S/C15H28N4OS/c1-12(2)11-19-7-5-13(6-8-19)14-16-17-15(18(14)3)21-10-9-20-4/h12-13H,5-11H2,1-4H3
InChIKeyXNUNJGIDLWBGCP-UHFFFAOYSA-N
XLogP2.39
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 52.39
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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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-1-(2-methylpropyl)piperidine?
The IUPAC name of 4-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-1-(2-methylpropyl)piperidine (CID 26330577) is 4-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-1-(2-methylpropyl)piperidine.
What is the SMILES notation for 4-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-1-(2-methylpropyl)piperidine?
The canonical SMILES for 4-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-1-(2-methylpropyl)piperidine is COCCSc1nnc(C2CCN(CC(C)C)CC2)n1C.
What is the InChIKey of 4-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-1-(2-methylpropyl)piperidine?
The InChIKey is XNUNJGIDLWBGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4OS/c1-12(2)11-19-7-5-13(6-8-19)14-16-17-15(18(14)3)21-10-9-20-4/h12-13H,5-11H2,1-4H3.
What are the key properties of 4-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-1-(2-methylpropyl)piperidine?
4-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-1-(2-methylpropyl)piperidine has a molecular weight of 312.48 g/mol, XLogP of 2.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-1-(2-methylpropyl)piperidine is sourced from PubChem (CID 26330577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).