4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylsulfanylpropyl)piperidine

C18H33N5S — CID 70773596

IUPAC4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylsulfanylpropyl)piperidine
SMILESCSCCCN1CCC(c2nnc(CN3CCCCC3)n2C)CC1
InChIInChI=1S/C18H33N5S/c1-21-17(15-23-9-4-3-5-10-23)19-20-18(21)16-7-12-22(13-8-16)11-6-14-24-2/h16H,3-15H2,1-2H3
InChIKeyHZAKUUAIZASVJG-UHFFFAOYSA-N
MW351.56 g/mol
LogP2.73
Rot. Bonds7

About 4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylsulfanylpropyl)piperidine

4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylsulfanylpropyl)piperidine (PubChem CID 70773596) has the molecular formula C18H33N5S and a molecular weight of 351.56 g/mol. Its IUPAC name is 4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylsulfanylpropyl)piperidine.

Molecular Properties

Compound Name4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylsulfanylpropyl)piperidine
PubChem CID70773596
Molecular FormulaC18H33N5S
Molecular Weight351.56 g/mol
Exact Mass351.25
IUPAC Name4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylsulfanylpropyl)piperidine
SMILESCSCCCN1CCC(c2nnc(CN3CCCCC3)n2C)CC1
InChIInChI=1S/C18H33N5S/c1-21-17(15-23-9-4-3-5-10-23)19-20-18(21)16-7-12-22(13-8-16)11-6-14-24-2/h16H,3-15H2,1-2H3
InChIKeyHZAKUUAIZASVJG-UHFFFAOYSA-N
XLogP2.73
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.56
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylsulfanylpropyl)piperidine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylsulfanylpropyl)piperidine?
The IUPAC name of 4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylsulfanylpropyl)piperidine (CID 70773596) is 4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylsulfanylpropyl)piperidine.
What is the SMILES notation for 4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylsulfanylpropyl)piperidine?
The canonical SMILES for 4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylsulfanylpropyl)piperidine is CSCCCN1CCC(c2nnc(CN3CCCCC3)n2C)CC1.
What is the InChIKey of 4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylsulfanylpropyl)piperidine?
The InChIKey is HZAKUUAIZASVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5S/c1-21-17(15-23-9-4-3-5-10-23)19-20-18(21)16-7-12-22(13-8-16)11-6-14-24-2/h16H,3-15H2,1-2H3.
What are the key properties of 4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylsulfanylpropyl)piperidine?
4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylsulfanylpropyl)piperidine has a molecular weight of 351.56 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylsulfanylpropyl)piperidine is sourced from PubChem (CID 70773596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).