methyl 4-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)benzoate

C17H15N3O4 — CID 163260513

IUPACmethyl 4-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)benzoate
SMILESCOC(=O)c1ccc(-n2[nH]c(=O)n(Cc3ccccc3)c2=O)cc1
InChIInChI=1S/C17H15N3O4/c1-24-15(21)13-7-9-14(10-8-13)20-17(23)19(16(22)18-20)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,18,22)
InChIKeyOAOIONSPNZTEQE-UHFFFAOYSA-N
MW325.32 g/mol
LogP1.16
Rot. Bonds4

About methyl 4-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)benzoate

methyl 4-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)benzoate (PubChem CID 163260513) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is methyl 4-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)benzoate
PubChem CID163260513
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Namemethyl 4-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)benzoate
SMILESCOC(=O)c1ccc(-n2[nH]c(=O)n(Cc3ccccc3)c2=O)cc1
InChIInChI=1S/C17H15N3O4/c1-24-15(21)13-7-9-14(10-8-13)20-17(23)19(16(22)18-20)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,18,22)
InChIKeyOAOIONSPNZTEQE-UHFFFAOYSA-N
XLogP1.16
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)benzoate?
The IUPAC name of methyl 4-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)benzoate (CID 163260513) is methyl 4-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)benzoate.
What is the SMILES notation for methyl 4-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)benzoate?
The canonical SMILES for methyl 4-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)benzoate is COC(=O)c1ccc(-n2[nH]c(=O)n(Cc3ccccc3)c2=O)cc1.
What is the InChIKey of methyl 4-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)benzoate?
The InChIKey is OAOIONSPNZTEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4/c1-24-15(21)13-7-9-14(10-8-13)20-17(23)19(16(22)18-20)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,18,22).
What are the key properties of methyl 4-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)benzoate?
methyl 4-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)benzoate has a molecular weight of 325.32 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)benzoate is sourced from PubChem (CID 163260513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).