methyl 3-(5-oxo-3-phenyl-1H-1,2,4-triazol-4-yl)propanoate

C12H13N3O3 — CID 67578158

IUPACmethyl 3-(5-oxo-3-phenyl-1H-1,2,4-triazol-4-yl)propanoate
SMILESCOC(=O)CCn1c(-c2ccccc2)n[nH]c1=O
InChIInChI=1S/C12H13N3O3/c1-18-10(16)7-8-15-11(13-14-12(15)17)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,14,17)
InChIKeyDEHYKOFGDWBQRW-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.80
Rot. Bonds4

About methyl 3-(5-oxo-3-phenyl-1H-1,2,4-triazol-4-yl)propanoate

methyl 3-(5-oxo-3-phenyl-1H-1,2,4-triazol-4-yl)propanoate (PubChem CID 67578158) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is methyl 3-(5-oxo-3-phenyl-1H-1,2,4-triazol-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(5-oxo-3-phenyl-1H-1,2,4-triazol-4-yl)propanoate
PubChem CID67578158
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Namemethyl 3-(5-oxo-3-phenyl-1H-1,2,4-triazol-4-yl)propanoate
SMILESCOC(=O)CCn1c(-c2ccccc2)n[nH]c1=O
InChIInChI=1S/C12H13N3O3/c1-18-10(16)7-8-15-11(13-14-12(15)17)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,14,17)
InChIKeyDEHYKOFGDWBQRW-UHFFFAOYSA-N
XLogP0.80
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-(5-oxo-3-phenyl-1H-1,2,4-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 3-(5-oxo-3-phenyl-1H-1,2,4-triazol-4-yl)propanoate?
The IUPAC name of methyl 3-(5-oxo-3-phenyl-1H-1,2,4-triazol-4-yl)propanoate (CID 67578158) is methyl 3-(5-oxo-3-phenyl-1H-1,2,4-triazol-4-yl)propanoate.
What is the SMILES notation for methyl 3-(5-oxo-3-phenyl-1H-1,2,4-triazol-4-yl)propanoate?
The canonical SMILES for methyl 3-(5-oxo-3-phenyl-1H-1,2,4-triazol-4-yl)propanoate is COC(=O)CCn1c(-c2ccccc2)n[nH]c1=O.
What is the InChIKey of methyl 3-(5-oxo-3-phenyl-1H-1,2,4-triazol-4-yl)propanoate?
The InChIKey is DEHYKOFGDWBQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-18-10(16)7-8-15-11(13-14-12(15)17)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,14,17).
What are the key properties of methyl 3-(5-oxo-3-phenyl-1H-1,2,4-triazol-4-yl)propanoate?
methyl 3-(5-oxo-3-phenyl-1H-1,2,4-triazol-4-yl)propanoate has a molecular weight of 247.25 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-oxo-3-phenyl-1H-1,2,4-triazol-4-yl)propanoate is sourced from PubChem (CID 67578158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).