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

C8H11N3O3 — CID 82202554

IUPACmethyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate
SMILESCOC(=O)Cn1nnc(C(C)=O)c1C
InChIInChI=1S/C8H11N3O3/c1-5-8(6(2)12)9-10-11(5)4-7(13)14-3/h4H2,1-3H3
InChIKeyWJLQIOBKMBUFSX-UHFFFAOYSA-N
MW197.19 g/mol
LogP-0.04
Rot. Bonds3

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

methyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate (PubChem CID 82202554) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is methyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate
PubChem CID82202554
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Namemethyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate
SMILESCOC(=O)Cn1nnc(C(C)=O)c1C
InChIInChI=1S/C8H11N3O3/c1-5-8(6(2)12)9-10-11(5)4-7(13)14-3/h4H2,1-3H3
InChIKeyWJLQIOBKMBUFSX-UHFFFAOYSA-N
XLogP-0.04
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate?
The IUPAC name of methyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate (CID 82202554) is methyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate.
What is the SMILES notation for methyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate?
The canonical SMILES for methyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate is COC(=O)Cn1nnc(C(C)=O)c1C.
What is the InChIKey of methyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate?
The InChIKey is WJLQIOBKMBUFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3/c1-5-8(6(2)12)9-10-11(5)4-7(13)14-3/h4H2,1-3H3.
What are the key properties of methyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate?
methyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate has a molecular weight of 197.19 g/mol, XLogP of -0.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate is sourced from PubChem (CID 82202554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).