2-(4-methoxycarbonyltriazol-1-yl)propanoic acid

C7H9N3O4 — CID 12033802

IUPAC2-(4-methoxycarbonyltriazol-1-yl)propanoic acid
SMILESCOC(=O)c1cn(C(C)C(=O)O)nn1
InChIInChI=1S/C7H9N3O4/c1-4(6(11)12)10-3-5(8-9-10)7(13)14-2/h3-4H,1-2H3,(H,11,12)
InChIKeyGTAWINYLPOBCFF-UHFFFAOYSA-N
MW199.17 g/mol
LogP-0.29
Rot. Bonds3

About 2-(4-methoxycarbonyltriazol-1-yl)propanoic acid

2-(4-methoxycarbonyltriazol-1-yl)propanoic acid (PubChem CID 12033802) has the molecular formula C7H9N3O4 and a molecular weight of 199.17 g/mol. Its IUPAC name is 2-(4-methoxycarbonyltriazol-1-yl)propanoic acid.

Molecular Properties

Compound Name2-(4-methoxycarbonyltriazol-1-yl)propanoic acid
PubChem CID12033802
Molecular FormulaC7H9N3O4
Molecular Weight199.17 g/mol
Exact Mass199.06
IUPAC Name2-(4-methoxycarbonyltriazol-1-yl)propanoic acid
SMILESCOC(=O)c1cn(C(C)C(=O)O)nn1
InChIInChI=1S/C7H9N3O4/c1-4(6(11)12)10-3-5(8-9-10)7(13)14-2/h3-4H,1-2H3,(H,11,12)
InChIKeyGTAWINYLPOBCFF-UHFFFAOYSA-N
XLogP-0.29
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-methoxycarbonyltriazol-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 2-(4-methoxycarbonyltriazol-1-yl)propanoic acid?
The IUPAC name of 2-(4-methoxycarbonyltriazol-1-yl)propanoic acid (CID 12033802) is 2-(4-methoxycarbonyltriazol-1-yl)propanoic acid.
What is the SMILES notation for 2-(4-methoxycarbonyltriazol-1-yl)propanoic acid?
The canonical SMILES for 2-(4-methoxycarbonyltriazol-1-yl)propanoic acid is COC(=O)c1cn(C(C)C(=O)O)nn1.
What is the InChIKey of 2-(4-methoxycarbonyltriazol-1-yl)propanoic acid?
The InChIKey is GTAWINYLPOBCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O4/c1-4(6(11)12)10-3-5(8-9-10)7(13)14-2/h3-4H,1-2H3,(H,11,12).
What are the key properties of 2-(4-methoxycarbonyltriazol-1-yl)propanoic acid?
2-(4-methoxycarbonyltriazol-1-yl)propanoic acid has a molecular weight of 199.17 g/mol, XLogP of -0.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxycarbonyltriazol-1-yl)propanoic acid is sourced from PubChem (CID 12033802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).