2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dimethylbutanoic acid

C12H21N3O3 — CID 62710931

IUPAC2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dimethylbutanoic acid
SMILESCOCCn1cnnc1CC(C)(C(=O)O)C(C)C
InChIInChI=1S/C12H21N3O3/c1-9(2)12(3,11(16)17)7-10-14-13-8-15(10)5-6-18-4/h8-9H,5-7H2,1-4H3,(H,16,17)
InChIKeyZTAQTZAMZZZQDO-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.21
Rot. Bonds7

About 2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dimethylbutanoic acid

2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dimethylbutanoic acid (PubChem CID 62710931) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dimethylbutanoic acid
PubChem CID62710931
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dimethylbutanoic acid
SMILESCOCCn1cnnc1CC(C)(C(=O)O)C(C)C
InChIInChI=1S/C12H21N3O3/c1-9(2)12(3,11(16)17)7-10-14-13-8-15(10)5-6-18-4/h8-9H,5-7H2,1-4H3,(H,16,17)
InChIKeyZTAQTZAMZZZQDO-UHFFFAOYSA-N
XLogP1.21
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dimethylbutanoic 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-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dimethylbutanoic acid?
The IUPAC name of 2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dimethylbutanoic acid (CID 62710931) is 2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dimethylbutanoic acid?
The canonical SMILES for 2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dimethylbutanoic acid is COCCn1cnnc1CC(C)(C(=O)O)C(C)C.
What is the InChIKey of 2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dimethylbutanoic acid?
The InChIKey is ZTAQTZAMZZZQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-9(2)12(3,11(16)17)7-10-14-13-8-15(10)5-6-18-4/h8-9H,5-7H2,1-4H3,(H,16,17).
What are the key properties of 2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dimethylbutanoic acid?
2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dimethylbutanoic acid has a molecular weight of 255.32 g/mol, XLogP of 1.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dimethylbutanoic acid is sourced from PubChem (CID 62710931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).