methyl 2-[6-(4-chlorophenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetate

C13H11ClN4O4 — CID 45496072

IUPACmethyl 2-[6-(4-chlorophenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetate
SMILESCOC(=O)Cn1c(=O)nc2n1C(=O)N(c1ccc(Cl)cc1)C2
InChIInChI=1S/C13H11ClN4O4/c1-22-11(19)7-17-12(20)15-10-6-16(13(21)18(10)17)9-4-2-8(14)3-5-9/h2-5H,6-7H2,1H3
InChIKeyLOIWYZSDJTXFOS-UHFFFAOYSA-N
MW322.71 g/mol
LogP0.86
Rot. Bonds3

About methyl 2-[6-(4-chlorophenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetate

methyl 2-[6-(4-chlorophenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetate (PubChem CID 45496072) has the molecular formula C13H11ClN4O4 and a molecular weight of 322.71 g/mol. Its IUPAC name is methyl 2-[6-(4-chlorophenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-(4-chlorophenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetate
PubChem CID45496072
Molecular FormulaC13H11ClN4O4
Molecular Weight322.71 g/mol
Exact Mass322.05
IUPAC Namemethyl 2-[6-(4-chlorophenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetate
SMILESCOC(=O)Cn1c(=O)nc2n1C(=O)N(c1ccc(Cl)cc1)C2
InChIInChI=1S/C13H11ClN4O4/c1-22-11(19)7-17-12(20)15-10-6-16(13(21)18(10)17)9-4-2-8(14)3-5-9/h2-5H,6-7H2,1H3
InChIKeyLOIWYZSDJTXFOS-UHFFFAOYSA-N
XLogP0.86
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.71
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[6-(4-chlorophenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(4-chlorophenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetate?
The IUPAC name of methyl 2-[6-(4-chlorophenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetate (CID 45496072) is methyl 2-[6-(4-chlorophenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-(4-chlorophenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetate?
The canonical SMILES for methyl 2-[6-(4-chlorophenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetate is COC(=O)Cn1c(=O)nc2n1C(=O)N(c1ccc(Cl)cc1)C2.
What is the InChIKey of methyl 2-[6-(4-chlorophenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetate?
The InChIKey is LOIWYZSDJTXFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O4/c1-22-11(19)7-17-12(20)15-10-6-16(13(21)18(10)17)9-4-2-8(14)3-5-9/h2-5H,6-7H2,1H3.
What are the key properties of methyl 2-[6-(4-chlorophenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetate?
methyl 2-[6-(4-chlorophenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetate has a molecular weight of 322.71 g/mol, XLogP of 0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(4-chlorophenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetate is sourced from PubChem (CID 45496072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).