5-(4-hydroxy-5,5-dimethylhexyl)-2H-triazole-4-carboxylic acid

C11H19N3O3 — CID 118627322

IUPAC5-(4-hydroxy-5,5-dimethylhexyl)-2H-triazole-4-carboxylic acid
SMILESCC(C)(C)C(O)CCCc1n[nH]nc1C(=O)O
InChIInChI=1S/C11H19N3O3/c1-11(2,3)8(15)6-4-5-7-9(10(16)17)13-14-12-7/h8,15H,4-6H2,1-3H3,(H,16,17)(H,12,13,14)
InChIKeyNYVYXHGFWZVUIG-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.23
Rot. Bonds5

About 5-(4-hydroxy-5,5-dimethylhexyl)-2H-triazole-4-carboxylic acid

5-(4-hydroxy-5,5-dimethylhexyl)-2H-triazole-4-carboxylic acid (PubChem CID 118627322) has the molecular formula C11H19N3O3 and a molecular weight of 241.29 g/mol. Its IUPAC name is 5-(4-hydroxy-5,5-dimethylhexyl)-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-hydroxy-5,5-dimethylhexyl)-2H-triazole-4-carboxylic acid
PubChem CID118627322
Molecular FormulaC11H19N3O3
Molecular Weight241.29 g/mol
Exact Mass241.14
IUPAC Name5-(4-hydroxy-5,5-dimethylhexyl)-2H-triazole-4-carboxylic acid
SMILESCC(C)(C)C(O)CCCc1n[nH]nc1C(=O)O
InChIInChI=1S/C11H19N3O3/c1-11(2,3)8(15)6-4-5-7-9(10(16)17)13-14-12-7/h8,15H,4-6H2,1-3H3,(H,16,17)(H,12,13,14)
InChIKeyNYVYXHGFWZVUIG-UHFFFAOYSA-N
XLogP1.23
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 5-(4-hydroxy-5,5-dimethylhexyl)-2H-triazole-4-carboxylic acid 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 5-(4-hydroxy-5,5-dimethylhexyl)-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-(4-hydroxy-5,5-dimethylhexyl)-2H-triazole-4-carboxylic acid (CID 118627322) is 5-(4-hydroxy-5,5-dimethylhexyl)-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-hydroxy-5,5-dimethylhexyl)-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-(4-hydroxy-5,5-dimethylhexyl)-2H-triazole-4-carboxylic acid is CC(C)(C)C(O)CCCc1n[nH]nc1C(=O)O.
What is the InChIKey of 5-(4-hydroxy-5,5-dimethylhexyl)-2H-triazole-4-carboxylic acid?
The InChIKey is NYVYXHGFWZVUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3/c1-11(2,3)8(15)6-4-5-7-9(10(16)17)13-14-12-7/h8,15H,4-6H2,1-3H3,(H,16,17)(H,12,13,14).
What are the key properties of 5-(4-hydroxy-5,5-dimethylhexyl)-2H-triazole-4-carboxylic acid?
5-(4-hydroxy-5,5-dimethylhexyl)-2H-triazole-4-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 1.23, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxy-5,5-dimethylhexyl)-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 118627322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).