3-(2-methyl-1,2,4-triazol-3-yl)butanoic acid

C7H11N3O2 — CID 82597919

IUPAC3-(2-methyl-1,2,4-triazol-3-yl)butanoic acid
SMILESCC(CC(=O)O)c1ncnn1C
InChIInChI=1S/C7H11N3O2/c1-5(3-6(11)12)7-8-4-9-10(7)2/h4-5H,3H2,1-2H3,(H,11,12)
InChIKeyAFLAIECKNUOZNR-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.39
Rot. Bonds3

About 3-(2-methyl-1,2,4-triazol-3-yl)butanoic acid

3-(2-methyl-1,2,4-triazol-3-yl)butanoic acid (PubChem CID 82597919) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is 3-(2-methyl-1,2,4-triazol-3-yl)butanoic acid.

Molecular Properties

Compound Name3-(2-methyl-1,2,4-triazol-3-yl)butanoic acid
PubChem CID82597919
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Name3-(2-methyl-1,2,4-triazol-3-yl)butanoic acid
SMILESCC(CC(=O)O)c1ncnn1C
InChIInChI=1S/C7H11N3O2/c1-5(3-6(11)12)7-8-4-9-10(7)2/h4-5H,3H2,1-2H3,(H,11,12)
InChIKeyAFLAIECKNUOZNR-UHFFFAOYSA-N
XLogP0.39
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(2-methyl-1,2,4-triazol-3-yl)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

Related Compounds

3-(4-Methyl-4H-1,2,4-triazol-3-yl)propanoic acid
CID 28064739
2-(1-methyl-1H-1,2,4-triazol-3-yl)acetic acid
CID 70700275
5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid hydrochloride
CID 117275408
2-(1-methyl-1H-1,2,4-triazol-5-yl)acetic acid
CID 62695099
5,6,7,8-Tetrahydro[1,2,4]triazolo[1,5-A]pyridine-7-carboxylic acid
CID 82567808
3-[4-(2,2,2-Trifluoroethyl)-1,2,4-triazol-3-yl]propanoic acid
CID 83891015
3-[2-Methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]propanoic acid
CID 83891016
3-[1-Methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]propanoic acid
CID 84037291
3-[2-(2-Fluoroethyl)-1,2,4-triazol-3-yl]propanoic acid
CID 84660870
2-[2-(2-Fluoroethyl)-1,2,4-triazol-3-yl]propanoic acid
CID 84660872
2-[2-(2-Fluoropropyl)-1,2,4-triazol-3-yl]propanoic acid
CID 84669896
3-[2-(2,2-Difluoroethyl)-1,2,4-triazol-3-yl]propanoic acid
CID 84672879

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1,2,4-triazol-3-yl)butanoic acid?
The IUPAC name of 3-(2-methyl-1,2,4-triazol-3-yl)butanoic acid (CID 82597919) is 3-(2-methyl-1,2,4-triazol-3-yl)butanoic acid.
What is the SMILES notation for 3-(2-methyl-1,2,4-triazol-3-yl)butanoic acid?
The canonical SMILES for 3-(2-methyl-1,2,4-triazol-3-yl)butanoic acid is CC(CC(=O)O)c1ncnn1C.
What is the InChIKey of 3-(2-methyl-1,2,4-triazol-3-yl)butanoic acid?
The InChIKey is AFLAIECKNUOZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2/c1-5(3-6(11)12)7-8-4-9-10(7)2/h4-5H,3H2,1-2H3,(H,11,12).
What are the key properties of 3-(2-methyl-1,2,4-triazol-3-yl)butanoic acid?
3-(2-methyl-1,2,4-triazol-3-yl)butanoic acid has a molecular weight of 169.18 g/mol, XLogP of 0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1,2,4-triazol-3-yl)butanoic acid is sourced from PubChem (CID 82597919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).