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

C14H14N4O4 — CID 39337051

IUPACmethyl 2-[6-(3-methylphenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetate
SMILESCOC(=O)Cn1c(=O)nc2n1C(=O)N(c1cccc(C)c1)C2
InChIInChI=1S/C14H14N4O4/c1-9-4-3-5-10(6-9)16-7-11-15-13(20)17(8-12(19)22-2)18(11)14(16)21/h3-6H,7-8H2,1-2H3
InChIKeyPLMQDDHMXQQACT-UHFFFAOYSA-N
MW302.29 g/mol
LogP0.51
Rot. Bonds3

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

methyl 2-[6-(3-methylphenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetate (PubChem CID 39337051) has the molecular formula C14H14N4O4 and a molecular weight of 302.29 g/mol. Its IUPAC name is methyl 2-[6-(3-methylphenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-(3-methylphenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetate
PubChem CID39337051
Molecular FormulaC14H14N4O4
Molecular Weight302.29 g/mol
Exact Mass302.10
IUPAC Namemethyl 2-[6-(3-methylphenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetate
SMILESCOC(=O)Cn1c(=O)nc2n1C(=O)N(c1cccc(C)c1)C2
InChIInChI=1S/C14H14N4O4/c1-9-4-3-5-10(6-9)16-7-11-15-13(20)17(8-12(19)22-2)18(11)14(16)21/h3-6H,7-8H2,1-2H3
InChIKeyPLMQDDHMXQQACT-UHFFFAOYSA-N
XLogP0.51
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[6-(3-methylphenyl)-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-(3-methylphenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetate?
The IUPAC name of methyl 2-[6-(3-methylphenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetate (CID 39337051) is methyl 2-[6-(3-methylphenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-(3-methylphenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetate?
The canonical SMILES for methyl 2-[6-(3-methylphenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetate is COC(=O)Cn1c(=O)nc2n1C(=O)N(c1cccc(C)c1)C2.
What is the InChIKey of methyl 2-[6-(3-methylphenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetate?
The InChIKey is PLMQDDHMXQQACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O4/c1-9-4-3-5-10(6-9)16-7-11-15-13(20)17(8-12(19)22-2)18(11)14(16)21/h3-6H,7-8H2,1-2H3.
What are the key properties of methyl 2-[6-(3-methylphenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetate?
methyl 2-[6-(3-methylphenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetate has a molecular weight of 302.29 g/mol, XLogP of 0.51, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(3-methylphenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetate is sourced from PubChem (CID 39337051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).