5-[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C10H12N4O4 — CID 1473650

IUPAC5-[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=C(N)Cn2cncn2)C(=O)O1
InChIInChI=1S/C10H12N4O4/c1-10(2)17-8(15)7(9(16)18-10)6(11)3-14-5-12-4-13-14/h4-5H,3,11H2,1-2H3
InChIKeyYGKAKJFOVKXCLI-UHFFFAOYSA-N
MW252.23 g/mol
LogP-0.67
Rot. Bonds2

About 5-[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 1473650) has the molecular formula C10H12N4O4 and a molecular weight of 252.23 g/mol. Its IUPAC name is 5-[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID1473650
Molecular FormulaC10H12N4O4
Molecular Weight252.23 g/mol
Exact Mass252.09
IUPAC Name5-[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=C(N)Cn2cncn2)C(=O)O1
InChIInChI=1S/C10H12N4O4/c1-10(2)17-8(15)7(9(16)18-10)6(11)3-14-5-12-4-13-14/h4-5H,3,11H2,1-2H3
InChIKeyYGKAKJFOVKXCLI-UHFFFAOYSA-N
XLogP-0.67
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 5-0.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 1473650) is 5-[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=C(N)Cn2cncn2)C(=O)O1.
What is the InChIKey of 5-[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is YGKAKJFOVKXCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O4/c1-10(2)17-8(15)7(9(16)18-10)6(11)3-14-5-12-4-13-14/h4-5H,3,11H2,1-2H3.
What are the key properties of 5-[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 252.23 g/mol, XLogP of -0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 1473650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).