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

C14H14N4O4 — CID 39332239

IUPACethyl 2-(2,5-dioxo-6-phenyl-7H-imidazo[1,5-b][1,2,4]triazol-3-yl)acetate
SMILESCCOC(=O)Cn1c(=O)nc2n1C(=O)N(c1ccccc1)C2
InChIInChI=1S/C14H14N4O4/c1-2-22-12(19)9-17-13(20)15-11-8-16(14(21)18(11)17)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKeyBXRGWCACWRWNQZ-UHFFFAOYSA-N
MW302.29 g/mol
LogP0.60
Rot. Bonds4

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

ethyl 2-(2,5-dioxo-6-phenyl-7H-imidazo[1,5-b][1,2,4]triazol-3-yl)acetate (PubChem CID 39332239) has the molecular formula C14H14N4O4 and a molecular weight of 302.29 g/mol. Its IUPAC name is ethyl 2-(2,5-dioxo-6-phenyl-7H-imidazo[1,5-b][1,2,4]triazol-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2,5-dioxo-6-phenyl-7H-imidazo[1,5-b][1,2,4]triazol-3-yl)acetate
PubChem CID39332239
Molecular FormulaC14H14N4O4
Molecular Weight302.29 g/mol
Exact Mass302.10
IUPAC Nameethyl 2-(2,5-dioxo-6-phenyl-7H-imidazo[1,5-b][1,2,4]triazol-3-yl)acetate
SMILESCCOC(=O)Cn1c(=O)nc2n1C(=O)N(c1ccccc1)C2
InChIInChI=1S/C14H14N4O4/c1-2-22-12(19)9-17-13(20)15-11-8-16(14(21)18(11)17)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKeyBXRGWCACWRWNQZ-UHFFFAOYSA-N
XLogP0.60
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,5-dioxo-6-phenyl-7H-imidazo[1,5-b][1,2,4]triazol-3-yl)acetate?
The IUPAC name of ethyl 2-(2,5-dioxo-6-phenyl-7H-imidazo[1,5-b][1,2,4]triazol-3-yl)acetate (CID 39332239) is ethyl 2-(2,5-dioxo-6-phenyl-7H-imidazo[1,5-b][1,2,4]triazol-3-yl)acetate.
What is the SMILES notation for ethyl 2-(2,5-dioxo-6-phenyl-7H-imidazo[1,5-b][1,2,4]triazol-3-yl)acetate?
The canonical SMILES for ethyl 2-(2,5-dioxo-6-phenyl-7H-imidazo[1,5-b][1,2,4]triazol-3-yl)acetate is CCOC(=O)Cn1c(=O)nc2n1C(=O)N(c1ccccc1)C2.
What is the InChIKey of ethyl 2-(2,5-dioxo-6-phenyl-7H-imidazo[1,5-b][1,2,4]triazol-3-yl)acetate?
The InChIKey is BXRGWCACWRWNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O4/c1-2-22-12(19)9-17-13(20)15-11-8-16(14(21)18(11)17)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3.
What are the key properties of ethyl 2-(2,5-dioxo-6-phenyl-7H-imidazo[1,5-b][1,2,4]triazol-3-yl)acetate?
ethyl 2-(2,5-dioxo-6-phenyl-7H-imidazo[1,5-b][1,2,4]triazol-3-yl)acetate has a molecular weight of 302.29 g/mol, XLogP of 0.60, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,5-dioxo-6-phenyl-7H-imidazo[1,5-b][1,2,4]triazol-3-yl)acetate is sourced from PubChem (CID 39332239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).