tert-butyl 5-(4-hydroxybutyl)-2H-triazole-4-carboxylate

C11H19N3O3 — CID 118627321

IUPACtert-butyl 5-(4-hydroxybutyl)-2H-triazole-4-carboxylate
SMILESCC(C)(C)OC(=O)c1n[nH]nc1CCCCO
InChIInChI=1S/C11H19N3O3/c1-11(2,3)17-10(16)9-8(12-14-13-9)6-4-5-7-15/h15H,4-7H2,1-3H3,(H,12,13,14)
InChIKeyXRNRKKNHBQVDQA-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.08
Rot. Bonds5

About tert-butyl 5-(4-hydroxybutyl)-2H-triazole-4-carboxylate

tert-butyl 5-(4-hydroxybutyl)-2H-triazole-4-carboxylate (PubChem CID 118627321) has the molecular formula C11H19N3O3 and a molecular weight of 241.29 g/mol. Its IUPAC name is tert-butyl 5-(4-hydroxybutyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(4-hydroxybutyl)-2H-triazole-4-carboxylate
PubChem CID118627321
Molecular FormulaC11H19N3O3
Molecular Weight241.29 g/mol
Exact Mass241.14
IUPAC Nametert-butyl 5-(4-hydroxybutyl)-2H-triazole-4-carboxylate
SMILESCC(C)(C)OC(=O)c1n[nH]nc1CCCCO
InChIInChI=1S/C11H19N3O3/c1-11(2,3)17-10(16)9-8(12-14-13-9)6-4-5-7-15/h15H,4-7H2,1-3H3,(H,12,13,14)
InChIKeyXRNRKKNHBQVDQA-UHFFFAOYSA-N
XLogP1.08
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 5-(4-hydroxybutyl)-2H-triazole-4-carboxylate 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 tert-butyl 5-(4-hydroxybutyl)-2H-triazole-4-carboxylate?
The IUPAC name of tert-butyl 5-(4-hydroxybutyl)-2H-triazole-4-carboxylate (CID 118627321) is tert-butyl 5-(4-hydroxybutyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for tert-butyl 5-(4-hydroxybutyl)-2H-triazole-4-carboxylate?
The canonical SMILES for tert-butyl 5-(4-hydroxybutyl)-2H-triazole-4-carboxylate is CC(C)(C)OC(=O)c1n[nH]nc1CCCCO.
What is the InChIKey of tert-butyl 5-(4-hydroxybutyl)-2H-triazole-4-carboxylate?
The InChIKey is XRNRKKNHBQVDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3/c1-11(2,3)17-10(16)9-8(12-14-13-9)6-4-5-7-15/h15H,4-7H2,1-3H3,(H,12,13,14).
What are the key properties of tert-butyl 5-(4-hydroxybutyl)-2H-triazole-4-carboxylate?
tert-butyl 5-(4-hydroxybutyl)-2H-triazole-4-carboxylate has a molecular weight of 241.29 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(4-hydroxybutyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 118627321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).