methyl 2-(2H-triazol-4-yl)propanoate

C6H9N3O2 — CID 70394798

IUPACmethyl 2-(2H-triazol-4-yl)propanoate
SMILESCOC(=O)C(C)c1cn[nH]n1
InChIInChI=1S/C6H9N3O2/c1-4(6(10)11-2)5-3-7-9-8-5/h3-4H,1-2H3,(H,7,8,9)
InChIKeyFGOCKRWVJJKJBC-UHFFFAOYSA-N
MW155.16 g/mol
LogP0.08
Rot. Bonds2

About methyl 2-(2H-triazol-4-yl)propanoate

methyl 2-(2H-triazol-4-yl)propanoate (PubChem CID 70394798) has the molecular formula C6H9N3O2 and a molecular weight of 155.16 g/mol. Its IUPAC name is methyl 2-(2H-triazol-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(2H-triazol-4-yl)propanoate
PubChem CID70394798
Molecular FormulaC6H9N3O2
Molecular Weight155.16 g/mol
Exact Mass155.07
IUPAC Namemethyl 2-(2H-triazol-4-yl)propanoate
SMILESCOC(=O)C(C)c1cn[nH]n1
InChIInChI=1S/C6H9N3O2/c1-4(6(10)11-2)5-3-7-9-8-5/h3-4H,1-2H3,(H,7,8,9)
InChIKeyFGOCKRWVJJKJBC-UHFFFAOYSA-N
XLogP0.08
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.16
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-(2H-triazol-4-yl)propanoate 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 methyl 2-(2H-triazol-4-yl)propanoate?
The IUPAC name of methyl 2-(2H-triazol-4-yl)propanoate (CID 70394798) is methyl 2-(2H-triazol-4-yl)propanoate.
What is the SMILES notation for methyl 2-(2H-triazol-4-yl)propanoate?
The canonical SMILES for methyl 2-(2H-triazol-4-yl)propanoate is COC(=O)C(C)c1cn[nH]n1.
What is the InChIKey of methyl 2-(2H-triazol-4-yl)propanoate?
The InChIKey is FGOCKRWVJJKJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2/c1-4(6(10)11-2)5-3-7-9-8-5/h3-4H,1-2H3,(H,7,8,9).
What are the key properties of methyl 2-(2H-triazol-4-yl)propanoate?
methyl 2-(2H-triazol-4-yl)propanoate has a molecular weight of 155.16 g/mol, XLogP of 0.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2H-triazol-4-yl)propanoate is sourced from PubChem (CID 70394798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).