ethyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate

C9H13N3O3 — CID 82202576

IUPACethyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate
SMILESCCOC(=O)Cn1nnc(C(C)=O)c1C
InChIInChI=1S/C9H13N3O3/c1-4-15-8(14)5-12-6(2)9(7(3)13)10-11-12/h4-5H2,1-3H3
InChIKeyRZVAXJYXIALMRD-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.35
Rot. Bonds4

About ethyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate

ethyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate (PubChem CID 82202576) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is ethyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate
PubChem CID82202576
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Nameethyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate
SMILESCCOC(=O)Cn1nnc(C(C)=O)c1C
InChIInChI=1S/C9H13N3O3/c1-4-15-8(14)5-12-6(2)9(7(3)13)10-11-12/h4-5H2,1-3H3
InChIKeyRZVAXJYXIALMRD-UHFFFAOYSA-N
XLogP0.35
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate?
The IUPAC name of ethyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate (CID 82202576) is ethyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate?
The canonical SMILES for ethyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate is CCOC(=O)Cn1nnc(C(C)=O)c1C.
What is the InChIKey of ethyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate?
The InChIKey is RZVAXJYXIALMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-4-15-8(14)5-12-6(2)9(7(3)13)10-11-12/h4-5H2,1-3H3.
What are the key properties of ethyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate?
ethyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate has a molecular weight of 211.22 g/mol, XLogP of 0.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate is sourced from PubChem (CID 82202576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).