3-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoic acid

C7H11N3O2 — CID 1096336

IUPAC3-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoic acid
SMILESCc1nc(C)n(CCC(=O)O)n1
InChIInChI=1S/C7H11N3O2/c1-5-8-6(2)10(9-5)4-3-7(11)12/h3-4H2,1-2H3,(H,11,12)
InChIKeyZEQPXXPPGJVSJN-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.37
Rot. Bonds3

About 3-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoic acid

3-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoic acid (PubChem CID 1096336) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoic acid
PubChem CID1096336
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Name3-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoic acid
SMILESCc1nc(C)n(CCC(=O)O)n1
InChIInChI=1S/C7H11N3O2/c1-5-8-6(2)10(9-5)4-3-7(11)12/h3-4H2,1-2H3,(H,11,12)
InChIKeyZEQPXXPPGJVSJN-UHFFFAOYSA-N
XLogP0.37
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 ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoic 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 3-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoic acid?
The IUPAC name of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoic acid (CID 1096336) is 3-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoic acid.
What is the SMILES notation for 3-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoic acid?
The canonical SMILES for 3-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoic acid is Cc1nc(C)n(CCC(=O)O)n1.
What is the InChIKey of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoic acid?
The InChIKey is ZEQPXXPPGJVSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2/c1-5-8-6(2)10(9-5)4-3-7(11)12/h3-4H2,1-2H3,(H,11,12).
What are the key properties of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoic acid?
3-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoic acid has a molecular weight of 169.18 g/mol, XLogP of 0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoic acid is sourced from PubChem (CID 1096336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).