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

C13H15N3O2 — CID 172994165

IUPACethyl 2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)acetate
SMILESCCOC(=O)Cn1nc(-c2ccccc2)nc1C
InChIInChI=1S/C13H15N3O2/c1-3-18-12(17)9-16-10(2)14-13(15-16)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3
InChIKeyYSAIOTKNYXOKQF-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.82
Rot. Bonds4

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

ethyl 2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)acetate (PubChem CID 172994165) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is ethyl 2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)acetate
PubChem CID172994165
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Nameethyl 2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)acetate
SMILESCCOC(=O)Cn1nc(-c2ccccc2)nc1C
InChIInChI=1S/C13H15N3O2/c1-3-18-12(17)9-16-10(2)14-13(15-16)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3
InChIKeyYSAIOTKNYXOKQF-UHFFFAOYSA-N
XLogP1.82
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)acetate?
The IUPAC name of ethyl 2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)acetate (CID 172994165) is ethyl 2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)acetate?
The canonical SMILES for ethyl 2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)acetate is CCOC(=O)Cn1nc(-c2ccccc2)nc1C.
What is the InChIKey of ethyl 2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)acetate?
The InChIKey is YSAIOTKNYXOKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-3-18-12(17)9-16-10(2)14-13(15-16)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3.
What are the key properties of ethyl 2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)acetate?
ethyl 2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)acetate has a molecular weight of 245.28 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)acetate is sourced from PubChem (CID 172994165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).