2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylbutanoic acid

C12H21N3O2 — CID 61376474

IUPAC2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylbutanoic acid
SMILESCCn1c(C)nnc1CC(C)(C(=O)O)C(C)C
InChIInChI=1S/C12H21N3O2/c1-6-15-9(4)13-14-10(15)7-12(5,8(2)3)11(16)17/h8H,6-7H2,1-5H3,(H,16,17)
InChIKeyVXLWZECWJKUGAZ-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.90
Rot. Bonds5

About 2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylbutanoic acid

2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylbutanoic acid (PubChem CID 61376474) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylbutanoic acid
PubChem CID61376474
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylbutanoic acid
SMILESCCn1c(C)nnc1CC(C)(C(=O)O)C(C)C
InChIInChI=1S/C12H21N3O2/c1-6-15-9(4)13-14-10(15)7-12(5,8(2)3)11(16)17/h8H,6-7H2,1-5H3,(H,16,17)
InChIKeyVXLWZECWJKUGAZ-UHFFFAOYSA-N
XLogP1.90
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(4-ethyl-5-methyl-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

Related Compounds

3-methyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid hydrochloride
CID 154832850
3-methyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid
CID 82408557
4-(3-(3,3-Difluorocyclobutyl)-5-methyl-4H-1,2,4-triazol-4-yl)butanoic acid
CID 168026489
Methyl 3-tert-butyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
CID 67300325
5-Ethyl-3-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid
CID 89903923
3-(4,5-Dimethyl-1,2,4-triazol-3-yl)-2-methylbutanoic acid
CID 103501132
Methyl 3-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylbutanoate
CID 121340087
3-[4-Cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]propanoic acid
CID 121340213
(3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxylic acid
CID 121340238
1-[(4,5-Dimethyl-1,2,4-triazol-3-yl)methyl]piperidine-4-carboxylic acid
CID 43524950
2-Ethyl-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]butanoic acid
CID 55107735
2-Ethyl-2-[[4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]butanoic acid
CID 55107783

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylbutanoic acid?
The IUPAC name of 2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylbutanoic acid (CID 61376474) is 2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylbutanoic acid is CCn1c(C)nnc1CC(C)(C(=O)O)C(C)C.
What is the InChIKey of 2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylbutanoic acid?
The InChIKey is VXLWZECWJKUGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-6-15-9(4)13-14-10(15)7-12(5,8(2)3)11(16)17/h8H,6-7H2,1-5H3,(H,16,17).
What are the key properties of 2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylbutanoic acid?
2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylbutanoic acid has a molecular weight of 239.32 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylbutanoic acid is sourced from PubChem (CID 61376474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).