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

C15H14N4O4 — CID 168536951

IUPAC2,2-dimethyl-5-[[4-(triazol-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccc(-n3ccnn3)cc2)C(=O)O1
InChIInChI=1S/C15H14N4O4/c1-15(2)22-13(20)12(14(21)23-15)9-16-10-3-5-11(6-4-10)19-8-7-17-18-19/h3-9,16H,1-2H3
InChIKeyDMIJCPPGIWVKLB-UHFFFAOYSA-N
MW314.30 g/mol
LogP1.40
Rot. Bonds3

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

2,2-dimethyl-5-[[4-(triazol-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione (PubChem CID 168536951) has the molecular formula C15H14N4O4 and a molecular weight of 314.30 g/mol. Its IUPAC name is 2,2-dimethyl-5-[[4-(triazol-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[[4-(triazol-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione
PubChem CID168536951
Molecular FormulaC15H14N4O4
Molecular Weight314.30 g/mol
Exact Mass314.10
IUPAC Name2,2-dimethyl-5-[[4-(triazol-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccc(-n3ccnn3)cc2)C(=O)O1
InChIInChI=1S/C15H14N4O4/c1-15(2)22-13(20)12(14(21)23-15)9-16-10-3-5-11(6-4-10)19-8-7-17-18-19/h3-9,16H,1-2H3
InChIKeyDMIJCPPGIWVKLB-UHFFFAOYSA-N
XLogP1.40
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'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 2,2-dimethyl-5-[[4-(triazol-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[[4-(triazol-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione (CID 168536951) is 2,2-dimethyl-5-[[4-(triazol-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[[4-(triazol-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[[4-(triazol-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2ccc(-n3ccnn3)cc2)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-[[4-(triazol-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is DMIJCPPGIWVKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O4/c1-15(2)22-13(20)12(14(21)23-15)9-16-10-3-5-11(6-4-10)19-8-7-17-18-19/h3-9,16H,1-2H3.
What are the key properties of 2,2-dimethyl-5-[[4-(triazol-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[[4-(triazol-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 314.30 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[[4-(triazol-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168536951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).