methyl 3-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-oxopropanoate

C8H11N3O3 — CID 82657808

IUPACmethyl 3-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1nc(C)nn1C
InChIInChI=1S/C8H11N3O3/c1-5-9-8(11(2)10-5)6(12)4-7(13)14-3/h4H2,1-3H3
InChIKeySAUBYLWCUHRRKD-UHFFFAOYSA-N
MW197.19 g/mol
LogP-0.13
Rot. Bonds3

About methyl 3-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-oxopropanoate

methyl 3-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-oxopropanoate (PubChem CID 82657808) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is methyl 3-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-oxopropanoate
PubChem CID82657808
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Namemethyl 3-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1nc(C)nn1C
InChIInChI=1S/C8H11N3O3/c1-5-9-8(11(2)10-5)6(12)4-7(13)14-3/h4H2,1-3H3
InChIKeySAUBYLWCUHRRKD-UHFFFAOYSA-N
XLogP-0.13
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 ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-oxopropanoate?
The IUPAC name of methyl 3-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-oxopropanoate (CID 82657808) is methyl 3-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-oxopropanoate?
The canonical SMILES for methyl 3-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-oxopropanoate is COC(=O)CC(=O)c1nc(C)nn1C.
What is the InChIKey of methyl 3-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-oxopropanoate?
The InChIKey is SAUBYLWCUHRRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3/c1-5-9-8(11(2)10-5)6(12)4-7(13)14-3/h4H2,1-3H3.
What are the key properties of methyl 3-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-oxopropanoate?
methyl 3-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-oxopropanoate has a molecular weight of 197.19 g/mol, XLogP of -0.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-oxopropanoate is sourced from PubChem (CID 82657808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).