2-(2,4-dimethyl-1,2,4-triazolidin-3-yl)-2-oxoacetaldehyde

C6H11N3O2 — CID 174945362

IUPAC2-(2,4-dimethyl-1,2,4-triazolidin-3-yl)-2-oxoacetaldehyde
SMILESCN1CNN(C)C1C(=O)C=O
InChIInChI=1S/C6H11N3O2/c1-8-4-7-9(2)6(8)5(11)3-10/h3,6-7H,4H2,1-2H3
InChIKeyYJBPULSBHBBBNM-UHFFFAOYSA-N
MW157.17 g/mol
LogP-1.58
Rot. Bonds2

About 2-(2,4-dimethyl-1,2,4-triazolidin-3-yl)-2-oxoacetaldehyde

2-(2,4-dimethyl-1,2,4-triazolidin-3-yl)-2-oxoacetaldehyde (PubChem CID 174945362) has the molecular formula C6H11N3O2 and a molecular weight of 157.17 g/mol. Its IUPAC name is 2-(2,4-dimethyl-1,2,4-triazolidin-3-yl)-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-(2,4-dimethyl-1,2,4-triazolidin-3-yl)-2-oxoacetaldehyde
PubChem CID174945362
Molecular FormulaC6H11N3O2
Molecular Weight157.17 g/mol
Exact Mass157.09
IUPAC Name2-(2,4-dimethyl-1,2,4-triazolidin-3-yl)-2-oxoacetaldehyde
SMILESCN1CNN(C)C1C(=O)C=O
InChIInChI=1S/C6H11N3O2/c1-8-4-7-9(2)6(8)5(11)3-10/h3,6-7H,4H2,1-2H3
InChIKeyYJBPULSBHBBBNM-UHFFFAOYSA-N
XLogP-1.58
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 5-1.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethyl-1,2,4-triazolidin-3-yl)-2-oxoacetaldehyde?
The IUPAC name of 2-(2,4-dimethyl-1,2,4-triazolidin-3-yl)-2-oxoacetaldehyde (CID 174945362) is 2-(2,4-dimethyl-1,2,4-triazolidin-3-yl)-2-oxoacetaldehyde.
What is the SMILES notation for 2-(2,4-dimethyl-1,2,4-triazolidin-3-yl)-2-oxoacetaldehyde?
The canonical SMILES for 2-(2,4-dimethyl-1,2,4-triazolidin-3-yl)-2-oxoacetaldehyde is CN1CNN(C)C1C(=O)C=O.
What is the InChIKey of 2-(2,4-dimethyl-1,2,4-triazolidin-3-yl)-2-oxoacetaldehyde?
The InChIKey is YJBPULSBHBBBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O2/c1-8-4-7-9(2)6(8)5(11)3-10/h3,6-7H,4H2,1-2H3.
What are the key properties of 2-(2,4-dimethyl-1,2,4-triazolidin-3-yl)-2-oxoacetaldehyde?
2-(2,4-dimethyl-1,2,4-triazolidin-3-yl)-2-oxoacetaldehyde has a molecular weight of 157.17 g/mol, XLogP of -1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethyl-1,2,4-triazolidin-3-yl)-2-oxoacetaldehyde is sourced from PubChem (CID 174945362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).