(2,5-dioxopyrrolidin-1-yl) 4-[(4-formyltriazol-1-yl)methyl]benzoate

C15H12N4O5 — CID 162427093

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[(4-formyltriazol-1-yl)methyl]benzoate
SMILESO=Cc1cn(Cc2ccc(C(=O)ON3C(=O)CCC3=O)cc2)nn1
InChIInChI=1S/C15H12N4O5/c20-9-12-8-18(17-16-12)7-10-1-3-11(4-2-10)15(23)24-19-13(21)5-6-14(19)22/h1-4,8-9H,5-7H2
InChIKeyJDWPHXCKJPLOMT-UHFFFAOYSA-N
MW328.28 g/mol
LogP0.36
Rot. Bonds5

About (2,5-dioxopyrrolidin-1-yl) 4-[(4-formyltriazol-1-yl)methyl]benzoate

(2,5-dioxopyrrolidin-1-yl) 4-[(4-formyltriazol-1-yl)methyl]benzoate (PubChem CID 162427093) has the molecular formula C15H12N4O5 and a molecular weight of 328.28 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[(4-formyltriazol-1-yl)methyl]benzoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[(4-formyltriazol-1-yl)methyl]benzoate
PubChem CID162427093
Molecular FormulaC15H12N4O5
Molecular Weight328.28 g/mol
Exact Mass328.08
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[(4-formyltriazol-1-yl)methyl]benzoate
SMILESO=Cc1cn(Cc2ccc(C(=O)ON3C(=O)CCC3=O)cc2)nn1
InChIInChI=1S/C15H12N4O5/c20-9-12-8-18(17-16-12)7-10-1-3-11(4-2-10)15(23)24-19-13(21)5-6-14(19)22/h1-4,8-9H,5-7H2
InChIKeyJDWPHXCKJPLOMT-UHFFFAOYSA-N
XLogP0.36
TPSA111.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 4-ethylbenzoate;ethane
CID 172600342
2-[4,7-bis(carboxymethyl)-10-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 146551010
(2,5-dioxopyrrolidin-1-yl) 4-(124I)iodobenzoate
CID 11110628
(2,5-dioxopyrrolidin-1-yl) 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate
CID 170758594
(2,5-dioxopyrrolidin-1-yl) 4-[(4-methylphenyl)methyl]benzoate;ethane;1-methoxy-4-methylbenzene
CID 144616966
(2,5-dioxopyrrolidin-1-yl) 4-[(3-ethylphenyl)methyl]benzoate
CID 138460094
dichloro-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methylidene]ruthenium
CID 140580661
(2,5-dioxopyrrolidin-1-yl) 4-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]benzoate
CID 170372063
(2,5-dioxopyrrolidin-1-yl) 4-[(ethenylsulfonylamino)methyl]benzoate
CID 101232198
1-[(3,5-dimethylphenyl)methyl]triazole-4-carbaldehyde
CID 66214567
methyl 4-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]benzoate
CID 89390468
(2,5-dioxopyrrolidin-1-yl) 4-[[(2Z)-cyclooct-2-en-1-yl]methyl]benzoate
CID 138751842

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[(4-formyltriazol-1-yl)methyl]benzoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[(4-formyltriazol-1-yl)methyl]benzoate (CID 162427093) is (2,5-dioxopyrrolidin-1-yl) 4-[(4-formyltriazol-1-yl)methyl]benzoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[(4-formyltriazol-1-yl)methyl]benzoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[(4-formyltriazol-1-yl)methyl]benzoate is O=Cc1cn(Cc2ccc(C(=O)ON3C(=O)CCC3=O)cc2)nn1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[(4-formyltriazol-1-yl)methyl]benzoate?
The InChIKey is JDWPHXCKJPLOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O5/c20-9-12-8-18(17-16-12)7-10-1-3-11(4-2-10)15(23)24-19-13(21)5-6-14(19)22/h1-4,8-9H,5-7H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[(4-formyltriazol-1-yl)methyl]benzoate?
(2,5-dioxopyrrolidin-1-yl) 4-[(4-formyltriazol-1-yl)methyl]benzoate has a molecular weight of 328.28 g/mol, XLogP of 0.36, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[(4-formyltriazol-1-yl)methyl]benzoate is sourced from PubChem (CID 162427093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).