2-ethyl-2-[[4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]butanoic acid

C13H23N3O2 — CID 55107783

IUPAC2-ethyl-2-[[4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]butanoic acid
SMILESCCC(CC)(Cc1nncn1CC(C)C)C(=O)O
InChIInChI=1S/C13H23N3O2/c1-5-13(6-2,12(17)18)7-11-15-14-9-16(11)8-10(3)4/h9-10H,5-8H2,1-4H3,(H,17,18)
InChIKeyBAFFDEONXKRSEX-UHFFFAOYSA-N
MW253.35 g/mol
LogP2.37
Rot. Bonds7

About 2-ethyl-2-[[4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]butanoic acid

2-ethyl-2-[[4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]butanoic acid (PubChem CID 55107783) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 2-ethyl-2-[[4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]butanoic acid
PubChem CID55107783
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name2-ethyl-2-[[4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]butanoic acid
SMILESCCC(CC)(Cc1nncn1CC(C)C)C(=O)O
InChIInChI=1S/C13H23N3O2/c1-5-13(6-2,12(17)18)7-11-15-14-9-16(11)8-10(3)4/h9-10H,5-8H2,1-4H3,(H,17,18)
InChIKeyBAFFDEONXKRSEX-UHFFFAOYSA-N
XLogP2.37
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-ethyl-2-[[4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]butanoic 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 2-ethyl-2-[[4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]butanoic acid (CID 55107783) is 2-ethyl-2-[[4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]butanoic acid is CCC(CC)(Cc1nncn1CC(C)C)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]butanoic acid?
The InChIKey is BAFFDEONXKRSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-5-13(6-2,12(17)18)7-11-15-14-9-16(11)8-10(3)4/h9-10H,5-8H2,1-4H3,(H,17,18).
What are the key properties of 2-ethyl-2-[[4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]butanoic acid?
2-ethyl-2-[[4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]butanoic acid has a molecular weight of 253.35 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]butanoic acid is sourced from PubChem (CID 55107783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).