5-tert-butyl-1-(3-methoxy-3-methylbutyl)triazole-4-carboxylic acid

C13H23N3O3 — CID 103036544

IUPAC5-tert-butyl-1-(3-methoxy-3-methylbutyl)triazole-4-carboxylic acid
SMILESCOC(C)(C)CCn1nnc(C(=O)O)c1C(C)(C)C
InChIInChI=1S/C13H23N3O3/c1-12(2,3)10-9(11(17)18)14-15-16(10)8-7-13(4,5)19-6/h7-8H2,1-6H3,(H,17,18)
InChIKeyLAFYOTFRRJRZGG-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.09
Rot. Bonds5

About 5-tert-butyl-1-(3-methoxy-3-methylbutyl)triazole-4-carboxylic acid

5-tert-butyl-1-(3-methoxy-3-methylbutyl)triazole-4-carboxylic acid (PubChem CID 103036544) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is 5-tert-butyl-1-(3-methoxy-3-methylbutyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-1-(3-methoxy-3-methylbutyl)triazole-4-carboxylic acid
PubChem CID103036544
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Name5-tert-butyl-1-(3-methoxy-3-methylbutyl)triazole-4-carboxylic acid
SMILESCOC(C)(C)CCn1nnc(C(=O)O)c1C(C)(C)C
InChIInChI=1S/C13H23N3O3/c1-12(2,3)10-9(11(17)18)14-15-16(10)8-7-13(4,5)19-6/h7-8H2,1-6H3,(H,17,18)
InChIKeyLAFYOTFRRJRZGG-UHFFFAOYSA-N
XLogP2.09
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-tert-butyl-1-(3-methoxy-3-methylbutyl)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-tert-butyl-1-(3-methoxy-3-methylbutyl)triazole-4-carboxylic acid?
The IUPAC name of 5-tert-butyl-1-(3-methoxy-3-methylbutyl)triazole-4-carboxylic acid (CID 103036544) is 5-tert-butyl-1-(3-methoxy-3-methylbutyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-1-(3-methoxy-3-methylbutyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-tert-butyl-1-(3-methoxy-3-methylbutyl)triazole-4-carboxylic acid is COC(C)(C)CCn1nnc(C(=O)O)c1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-1-(3-methoxy-3-methylbutyl)triazole-4-carboxylic acid?
The InChIKey is LAFYOTFRRJRZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-12(2,3)10-9(11(17)18)14-15-16(10)8-7-13(4,5)19-6/h7-8H2,1-6H3,(H,17,18).
What are the key properties of 5-tert-butyl-1-(3-methoxy-3-methylbutyl)triazole-4-carboxylic acid?
5-tert-butyl-1-(3-methoxy-3-methylbutyl)triazole-4-carboxylic acid has a molecular weight of 269.34 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-(3-methoxy-3-methylbutyl)triazole-4-carboxylic acid is sourced from PubChem (CID 103036544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).