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

C13H11ClN4O4 — CID 155559666

IUPACmethyl 2-[6-(3-chlorophenyl)-2,5-dioxo-1H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetate
SMILESCOC(=O)Cn1c(=O)[nH]c2cn(-c3cccc(Cl)c3)c(=O)n21
InChIInChI=1S/C13H11ClN4O4/c1-22-11(19)7-17-12(20)15-10-6-16(13(21)18(10)17)9-4-2-3-8(14)5-9/h2-6H,7H2,1H3,(H,15,20)
InChIKeyMVFWNCXDCPRCAJ-UHFFFAOYSA-N
MW322.71 g/mol
LogP0.41
Rot. Bonds3

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

methyl 2-[6-(3-chlorophenyl)-2,5-dioxo-1H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetate (PubChem CID 155559666) has the molecular formula C13H11ClN4O4 and a molecular weight of 322.71 g/mol. Its IUPAC name is methyl 2-[6-(3-chlorophenyl)-2,5-dioxo-1H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-(3-chlorophenyl)-2,5-dioxo-1H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetate
PubChem CID155559666
Molecular FormulaC13H11ClN4O4
Molecular Weight322.71 g/mol
Exact Mass322.05
IUPAC Namemethyl 2-[6-(3-chlorophenyl)-2,5-dioxo-1H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetate
SMILESCOC(=O)Cn1c(=O)[nH]c2cn(-c3cccc(Cl)c3)c(=O)n21
InChIInChI=1S/C13H11ClN4O4/c1-22-11(19)7-17-12(20)15-10-6-16(13(21)18(10)17)9-4-2-3-8(14)5-9/h2-6H,7H2,1H3,(H,15,20)
InChIKeyMVFWNCXDCPRCAJ-UHFFFAOYSA-N
XLogP0.41
TPSA90.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.71
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(3-chlorophenyl)-2,5-dioxo-1H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetate?
The IUPAC name of methyl 2-[6-(3-chlorophenyl)-2,5-dioxo-1H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetate (CID 155559666) is methyl 2-[6-(3-chlorophenyl)-2,5-dioxo-1H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-(3-chlorophenyl)-2,5-dioxo-1H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetate?
The canonical SMILES for methyl 2-[6-(3-chlorophenyl)-2,5-dioxo-1H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetate is COC(=O)Cn1c(=O)[nH]c2cn(-c3cccc(Cl)c3)c(=O)n21.
What is the InChIKey of methyl 2-[6-(3-chlorophenyl)-2,5-dioxo-1H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetate?
The InChIKey is MVFWNCXDCPRCAJ-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)9-4-2-3-8(14)5-9/h2-6H,7H2,1H3,(H,15,20).
What are the key properties of methyl 2-[6-(3-chlorophenyl)-2,5-dioxo-1H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetate?
methyl 2-[6-(3-chlorophenyl)-2,5-dioxo-1H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetate has a molecular weight of 322.71 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(3-chlorophenyl)-2,5-dioxo-1H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetate is sourced from PubChem (CID 155559666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).