1,3,5-triazin-2-yl 3-oxobutanoate

C7H7N3O3 — CID 56982320

IUPAC1,3,5-triazin-2-yl 3-oxobutanoate
SMILESCC(=O)CC(=O)Oc1ncncn1
InChIInChI=1S/C7H7N3O3/c1-5(11)2-6(12)13-7-9-3-8-4-10-7/h3-4H,2H2,1H3
InChIKeyXBTICNZUOIQDEJ-UHFFFAOYSA-N
MW181.15 g/mol
LogP-0.24
Rot. Bonds3

About 1,3,5-triazin-2-yl 3-oxobutanoate

1,3,5-triazin-2-yl 3-oxobutanoate (PubChem CID 56982320) has the molecular formula C7H7N3O3 and a molecular weight of 181.15 g/mol. Its IUPAC name is 1,3,5-triazin-2-yl 3-oxobutanoate.

Molecular Properties

Compound Name1,3,5-triazin-2-yl 3-oxobutanoate
PubChem CID56982320
Molecular FormulaC7H7N3O3
Molecular Weight181.15 g/mol
Exact Mass181.05
IUPAC Name1,3,5-triazin-2-yl 3-oxobutanoate
SMILESCC(=O)CC(=O)Oc1ncncn1
InChIInChI=1S/C7H7N3O3/c1-5(11)2-6(12)13-7-9-3-8-4-10-7/h3-4H,2H2,1H3
InChIKeyXBTICNZUOIQDEJ-UHFFFAOYSA-N
XLogP-0.24
TPSA82.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.15
LogP ≤ 5-0.24
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 1,3,5-triazin-2-yl 3-oxobutanoate?
The IUPAC name of 1,3,5-triazin-2-yl 3-oxobutanoate (CID 56982320) is 1,3,5-triazin-2-yl 3-oxobutanoate.
What is the SMILES notation for 1,3,5-triazin-2-yl 3-oxobutanoate?
The canonical SMILES for 1,3,5-triazin-2-yl 3-oxobutanoate is CC(=O)CC(=O)Oc1ncncn1.
What is the InChIKey of 1,3,5-triazin-2-yl 3-oxobutanoate?
The InChIKey is XBTICNZUOIQDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O3/c1-5(11)2-6(12)13-7-9-3-8-4-10-7/h3-4H,2H2,1H3.
What are the key properties of 1,3,5-triazin-2-yl 3-oxobutanoate?
1,3,5-triazin-2-yl 3-oxobutanoate has a molecular weight of 181.15 g/mol, XLogP of -0.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-triazin-2-yl 3-oxobutanoate is sourced from PubChem (CID 56982320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).