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

C18H26N4S — CID 12045494

IUPAC4-benzyl-1-[3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]piperidine
SMILESCc1nc(SCCCN2CCC(Cc3ccccc3)CC2)n[nH]1
InChIInChI=1S/C18H26N4S/c1-15-19-18(21-20-15)23-13-5-10-22-11-8-17(9-12-22)14-16-6-3-2-4-7-16/h2-4,6-7,17H,5,8-14H2,1H3,(H,19,20,21)
InChIKeyKZYIZCRZAALFIE-UHFFFAOYSA-N
MW330.50 g/mol
LogP3.55
Rot. Bonds7

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

4-benzyl-1-[3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]piperidine (PubChem CID 12045494) has the molecular formula C18H26N4S and a molecular weight of 330.50 g/mol. Its IUPAC name is 4-benzyl-1-[3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]piperidine.

Molecular Properties

Compound Name4-benzyl-1-[3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]piperidine
PubChem CID12045494
Molecular FormulaC18H26N4S
Molecular Weight330.50 g/mol
Exact Mass330.19
IUPAC Name4-benzyl-1-[3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]piperidine
SMILESCc1nc(SCCCN2CCC(Cc3ccccc3)CC2)n[nH]1
InChIInChI=1S/C18H26N4S/c1-15-19-18(21-20-15)23-13-5-10-22-11-8-17(9-12-22)14-16-6-3-2-4-7-16/h2-4,6-7,17H,5,8-14H2,1H3,(H,19,20,21)
InChIKeyKZYIZCRZAALFIE-UHFFFAOYSA-N
XLogP3.55
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-benzyl-1-[3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]piperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Thiobenzyl-5-Me-1,3,4-triazole
CID 703379
3-Benzylsulfanyl-5-cyclohexyl-4-ethyl-4H-[1,2,4]triazole
CID 865738
2-(5-Methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-phenethyl-acetamide
CID 649287
3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-N-[(E)-3-phenylprop-2-enyl]-1,2,4-triazol-4-amine
CID 1814611
4-Benzyl-1-[2-(2H-[1,2,4]triazol-3-ylsulfanyl)-ethyl]-piperidine
CID 9972180
5-[2-(4-Benzyl-piperidin-1-yl)-ethylsulfanyl]-1H-[1,2,4]triazol-3-ylamine
CID 10425979
5-[3-(4-Benzyl-piperidin-1-yl)-propylsulfanyl]-1H-[1,2,4]triazol-3-ylamine
CID 12045492
4-Benzyl-1-[2-(5-methyl-2H-[1,2,4]triazol-3-ylsulfanyl)-ethyl]-piperidine
CID 44366109
4-Benzyl-1-[3-(2H-[1,2,4]triazol-3-ylsulfanyl)-propyl]-piperidine
CID 44366153
3-(benzylsulfanyl)-5-ethyl-4H-1,2,4-triazole
CID 724552
3-ethyl-5-[(2-methylbenzyl)thio]-4H-1,2,4-triazole
CID 731924
3-Cyclohexyl-5-(phenylmethylthio)-1,2,4-triazol-4-amine
CID 937801

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]piperidine?
The IUPAC name of 4-benzyl-1-[3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]piperidine (CID 12045494) is 4-benzyl-1-[3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]piperidine.
What is the SMILES notation for 4-benzyl-1-[3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]piperidine?
The canonical SMILES for 4-benzyl-1-[3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]piperidine is Cc1nc(SCCCN2CCC(Cc3ccccc3)CC2)n[nH]1.
What is the InChIKey of 4-benzyl-1-[3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]piperidine?
The InChIKey is KZYIZCRZAALFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4S/c1-15-19-18(21-20-15)23-13-5-10-22-11-8-17(9-12-22)14-16-6-3-2-4-7-16/h2-4,6-7,17H,5,8-14H2,1H3,(H,19,20,21).
What are the key properties of 4-benzyl-1-[3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]piperidine?
4-benzyl-1-[3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]piperidine has a molecular weight of 330.50 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]piperidine is sourced from PubChem (CID 12045494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).