ethyl 2-(3-methyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetate

C13H15N3O3 — CID 1473442

IUPACethyl 2-(3-methyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetate
SMILESCCOC(=O)Cn1nc(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C13H15N3O3/c1-3-19-12(17)9-15-13(18)16(10(2)14-15)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3
InChIKeyRSSCLIWXBIKVBC-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.91
Rot. Bonds4

About ethyl 2-(3-methyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetate

ethyl 2-(3-methyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetate (PubChem CID 1473442) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is ethyl 2-(3-methyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-methyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetate
PubChem CID1473442
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Nameethyl 2-(3-methyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetate
SMILESCCOC(=O)Cn1nc(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C13H15N3O3/c1-3-19-12(17)9-15-13(18)16(10(2)14-15)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3
InChIKeyRSSCLIWXBIKVBC-UHFFFAOYSA-N
XLogP0.91
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetate?
The IUPAC name of ethyl 2-(3-methyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetate (CID 1473442) is ethyl 2-(3-methyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(3-methyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetate?
The canonical SMILES for ethyl 2-(3-methyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetate is CCOC(=O)Cn1nc(C)n(-c2ccccc2)c1=O.
What is the InChIKey of ethyl 2-(3-methyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetate?
The InChIKey is RSSCLIWXBIKVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-3-19-12(17)9-15-13(18)16(10(2)14-15)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3.
What are the key properties of ethyl 2-(3-methyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetate?
ethyl 2-(3-methyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetate has a molecular weight of 261.28 g/mol, XLogP of 0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetate is sourced from PubChem (CID 1473442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).