1-butyl-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine

C18H33N5 — CID 70723469

IUPAC1-butyl-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
SMILESCCCCN1CCC(c2nnc(CN3CCCC3)n2CC)CC1
InChIInChI=1S/C18H33N5/c1-3-5-10-21-13-8-16(9-14-21)18-20-19-17(23(18)4-2)15-22-11-6-7-12-22/h16H,3-15H2,1-2H3
InChIKeyJJNKAHNBFSCJTE-UHFFFAOYSA-N
MW319.50 g/mol
LogP2.87
Rot. Bonds7

About 1-butyl-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine

1-butyl-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine (PubChem CID 70723469) has the molecular formula C18H33N5 and a molecular weight of 319.50 g/mol. Its IUPAC name is 1-butyl-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Name1-butyl-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
PubChem CID70723469
Molecular FormulaC18H33N5
Molecular Weight319.50 g/mol
Exact Mass319.27
IUPAC Name1-butyl-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
SMILESCCCCN1CCC(c2nnc(CN3CCCC3)n2CC)CC1
InChIInChI=1S/C18H33N5/c1-3-5-10-21-13-8-16(9-14-21)18-20-19-17(23(18)4-2)15-22-11-6-7-12-22/h16H,3-15H2,1-2H3
InChIKeyJJNKAHNBFSCJTE-UHFFFAOYSA-N
XLogP2.87
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.50
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-butyl-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]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 1-butyl-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of 1-butyl-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine (CID 70723469) is 1-butyl-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for 1-butyl-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for 1-butyl-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine is CCCCN1CCC(c2nnc(CN3CCCC3)n2CC)CC1.
What is the InChIKey of 1-butyl-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine?
The InChIKey is JJNKAHNBFSCJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5/c1-3-5-10-21-13-8-16(9-14-21)18-20-19-17(23(18)4-2)15-22-11-6-7-12-22/h16H,3-15H2,1-2H3.
What are the key properties of 1-butyl-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine?
1-butyl-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine has a molecular weight of 319.50 g/mol, XLogP of 2.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 70723469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).