2-[1-(4-hydroxybutyl)triazol-4-yl]undecan-2-ol

C17H33N3O2 — CID 118334004

IUPAC2-[1-(4-hydroxybutyl)triazol-4-yl]undecan-2-ol
SMILESCCCCCCCCCC(C)(O)c1cn(CCCCO)nn1
InChIInChI=1S/C17H33N3O2/c1-3-4-5-6-7-8-9-12-17(2,22)16-15-20(19-18-16)13-10-11-14-21/h15,21-22H,3-14H2,1-2H3
InChIKeyNLHYWQNICMWKHA-UHFFFAOYSA-N
MW311.47 g/mol
LogP3.40
Rot. Bonds13

About 2-[1-(4-hydroxybutyl)triazol-4-yl]undecan-2-ol

2-[1-(4-hydroxybutyl)triazol-4-yl]undecan-2-ol (PubChem CID 118334004) has the molecular formula C17H33N3O2 and a molecular weight of 311.47 g/mol. Its IUPAC name is 2-[1-(4-hydroxybutyl)triazol-4-yl]undecan-2-ol.

Molecular Properties

Compound Name2-[1-(4-hydroxybutyl)triazol-4-yl]undecan-2-ol
PubChem CID118334004
Molecular FormulaC17H33N3O2
Molecular Weight311.47 g/mol
Exact Mass311.26
IUPAC Name2-[1-(4-hydroxybutyl)triazol-4-yl]undecan-2-ol
SMILESCCCCCCCCCC(C)(O)c1cn(CCCCO)nn1
InChIInChI=1S/C17H33N3O2/c1-3-4-5-6-7-8-9-12-17(2,22)16-15-20(19-18-16)13-10-11-14-21/h15,21-22H,3-14H2,1-2H3
InChIKeyNLHYWQNICMWKHA-UHFFFAOYSA-N
XLogP3.40
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[1-(4-hydroxybutyl)triazol-4-yl]undecan-2-ol 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-[1-(4-hydroxybutyl)triazol-4-yl]undecan-2-ol?
The IUPAC name of 2-[1-(4-hydroxybutyl)triazol-4-yl]undecan-2-ol (CID 118334004) is 2-[1-(4-hydroxybutyl)triazol-4-yl]undecan-2-ol.
What is the SMILES notation for 2-[1-(4-hydroxybutyl)triazol-4-yl]undecan-2-ol?
The canonical SMILES for 2-[1-(4-hydroxybutyl)triazol-4-yl]undecan-2-ol is CCCCCCCCCC(C)(O)c1cn(CCCCO)nn1.
What is the InChIKey of 2-[1-(4-hydroxybutyl)triazol-4-yl]undecan-2-ol?
The InChIKey is NLHYWQNICMWKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O2/c1-3-4-5-6-7-8-9-12-17(2,22)16-15-20(19-18-16)13-10-11-14-21/h15,21-22H,3-14H2,1-2H3.
What are the key properties of 2-[1-(4-hydroxybutyl)triazol-4-yl]undecan-2-ol?
2-[1-(4-hydroxybutyl)triazol-4-yl]undecan-2-ol has a molecular weight of 311.47 g/mol, XLogP of 3.40, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-hydroxybutyl)triazol-4-yl]undecan-2-ol is sourced from PubChem (CID 118334004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).