[2-hydroxy-3-[4-[[methyl(3-methylbutyl)amino]methyl]triazol-1-yl]propyl] N-butylcarbamate

C17H33N5O3 — CID 46863152

IUPAC[2-hydroxy-3-[4-[[methyl(3-methylbutyl)amino]methyl]triazol-1-yl]propyl] N-butylcarbamate
SMILESCCCCNC(=O)OCC(O)Cn1cc(CN(C)CCC(C)C)nn1
InChIInChI=1S/C17H33N5O3/c1-5-6-8-18-17(24)25-13-16(23)12-22-11-15(19-20-22)10-21(4)9-7-14(2)3/h11,14,16,23H,5-10,12-13H2,1-4H3,(H,18,24)
InChIKeyQWJMYBWFJATZNE-UHFFFAOYSA-N
MW355.48 g/mol
LogP1.64
Rot. Bonds12

About [2-hydroxy-3-[4-[[methyl(3-methylbutyl)amino]methyl]triazol-1-yl]propyl] N-butylcarbamate

[2-hydroxy-3-[4-[[methyl(3-methylbutyl)amino]methyl]triazol-1-yl]propyl] N-butylcarbamate (PubChem CID 46863152) has the molecular formula C17H33N5O3 and a molecular weight of 355.48 g/mol. Its IUPAC name is [2-hydroxy-3-[4-[[methyl(3-methylbutyl)amino]methyl]triazol-1-yl]propyl] N-butylcarbamate.

Molecular Properties

Compound Name[2-hydroxy-3-[4-[[methyl(3-methylbutyl)amino]methyl]triazol-1-yl]propyl] N-butylcarbamate
PubChem CID46863152
Molecular FormulaC17H33N5O3
Molecular Weight355.48 g/mol
Exact Mass355.26
IUPAC Name[2-hydroxy-3-[4-[[methyl(3-methylbutyl)amino]methyl]triazol-1-yl]propyl] N-butylcarbamate
SMILESCCCCNC(=O)OCC(O)Cn1cc(CN(C)CCC(C)C)nn1
InChIInChI=1S/C17H33N5O3/c1-5-6-8-18-17(24)25-13-16(23)12-22-11-15(19-20-22)10-21(4)9-7-14(2)3/h11,14,16,23H,5-10,12-13H2,1-4H3,(H,18,24)
InChIKeyQWJMYBWFJATZNE-UHFFFAOYSA-N
XLogP1.64
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-hydroxy-3-[4-[[methyl(3-methylbutyl)amino]methyl]triazol-1-yl]propyl] N-butylcarbamate 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 [2-hydroxy-3-[4-[[methyl(3-methylbutyl)amino]methyl]triazol-1-yl]propyl] N-butylcarbamate?
The IUPAC name of [2-hydroxy-3-[4-[[methyl(3-methylbutyl)amino]methyl]triazol-1-yl]propyl] N-butylcarbamate (CID 46863152) is [2-hydroxy-3-[4-[[methyl(3-methylbutyl)amino]methyl]triazol-1-yl]propyl] N-butylcarbamate.
What is the SMILES notation for [2-hydroxy-3-[4-[[methyl(3-methylbutyl)amino]methyl]triazol-1-yl]propyl] N-butylcarbamate?
The canonical SMILES for [2-hydroxy-3-[4-[[methyl(3-methylbutyl)amino]methyl]triazol-1-yl]propyl] N-butylcarbamate is CCCCNC(=O)OCC(O)Cn1cc(CN(C)CCC(C)C)nn1.
What is the InChIKey of [2-hydroxy-3-[4-[[methyl(3-methylbutyl)amino]methyl]triazol-1-yl]propyl] N-butylcarbamate?
The InChIKey is QWJMYBWFJATZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5O3/c1-5-6-8-18-17(24)25-13-16(23)12-22-11-15(19-20-22)10-21(4)9-7-14(2)3/h11,14,16,23H,5-10,12-13H2,1-4H3,(H,18,24).
What are the key properties of [2-hydroxy-3-[4-[[methyl(3-methylbutyl)amino]methyl]triazol-1-yl]propyl] N-butylcarbamate?
[2-hydroxy-3-[4-[[methyl(3-methylbutyl)amino]methyl]triazol-1-yl]propyl] N-butylcarbamate has a molecular weight of 355.48 g/mol, XLogP of 1.64, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[4-[[methyl(3-methylbutyl)amino]methyl]triazol-1-yl]propyl] N-butylcarbamate is sourced from PubChem (CID 46863152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).