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

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Related Compounds

methyl 3-[2-(chloromethyl)-4-oxoquinazolin-3-yl]propanoate
CID 61295376
methyl 3-(2-methylsulfanyl-4-oxoquinazolin-3-yl)propanoate
CID 9066303
3,5-dimethyl-4-phenyl-1H-pyrazole;methyl 3-aminopropanoate
CID 153352780
methyl 4-(2-phenylimidazol-1-yl)butanoate
CID 11149223
methyl 3-(4,5-diphenylpyrazol-1-yl)propanoate
CID 14723696
methyl 3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]propanoate
CID 9066302
methyl 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetate
CID 47348285
methyl 3-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)benzoate
CID 176705539
methyl 8-(3-oxo-5,6-diphenyl-1,2,4-triazin-2-yl)octanoate
CID 15125646
3-[3-(1,5-dimethylpyrazol-4-yl)-5-oxo-1H-1,2,4-triazol-4-yl]propanoic acid
CID 50974624
methyl 2-(3,5-diphenyl-1,2,4-triazol-1-yl)acetate
CID 43839948
4-(3-methoxy-3-oxopropyl)-2,3-dioxo-1H-quinoxaline-5-carboxylic acid
CID 115931542

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).