7-methyl-3-[2-(3-nitrophenoxy)ethyl]pyrazolo[5,4-d]triazin-4-one

C13H12N6O4 — CID 154750046

IUPAC7-methyl-3-[2-(3-nitrophenoxy)ethyl]pyrazolo[5,4-d]triazin-4-one
SMILESCn1ncc2c(=O)n(CCOc3cccc([N+](=O)[O-])c3)nnc21
InChIInChI=1S/C13H12N6O4/c1-17-12-11(8-14-17)13(20)18(16-15-12)5-6-23-10-4-2-3-9(7-10)19(21)22/h2-4,7-8H,5-6H2,1H3
InChIKeyZVAJYFKMSRDENW-UHFFFAOYSA-N
MW316.28 g/mol
LogP0.51
Rot. Bonds5

About 7-methyl-3-[2-(3-nitrophenoxy)ethyl]pyrazolo[5,4-d]triazin-4-one

7-methyl-3-[2-(3-nitrophenoxy)ethyl]pyrazolo[5,4-d]triazin-4-one (PubChem CID 154750046) has the molecular formula C13H12N6O4 and a molecular weight of 316.28 g/mol. Its IUPAC name is 7-methyl-3-[2-(3-nitrophenoxy)ethyl]pyrazolo[5,4-d]triazin-4-one.

Molecular Properties

Compound Name7-methyl-3-[2-(3-nitrophenoxy)ethyl]pyrazolo[5,4-d]triazin-4-one
PubChem CID154750046
Molecular FormulaC13H12N6O4
Molecular Weight316.28 g/mol
Exact Mass316.09
IUPAC Name7-methyl-3-[2-(3-nitrophenoxy)ethyl]pyrazolo[5,4-d]triazin-4-one
SMILESCn1ncc2c(=O)n(CCOc3cccc([N+](=O)[O-])c3)nnc21
InChIInChI=1S/C13H12N6O4/c1-17-12-11(8-14-17)13(20)18(16-15-12)5-6-23-10-4-2-3-9(7-10)19(21)22/h2-4,7-8H,5-6H2,1H3
InChIKeyZVAJYFKMSRDENW-UHFFFAOYSA-N
XLogP0.51
TPSA117.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-[2-(3-nitrophenoxy)ethyl]pyrazolo[5,4-d]triazin-4-one?
The IUPAC name of 7-methyl-3-[2-(3-nitrophenoxy)ethyl]pyrazolo[5,4-d]triazin-4-one (CID 154750046) is 7-methyl-3-[2-(3-nitrophenoxy)ethyl]pyrazolo[5,4-d]triazin-4-one.
What is the SMILES notation for 7-methyl-3-[2-(3-nitrophenoxy)ethyl]pyrazolo[5,4-d]triazin-4-one?
The canonical SMILES for 7-methyl-3-[2-(3-nitrophenoxy)ethyl]pyrazolo[5,4-d]triazin-4-one is Cn1ncc2c(=O)n(CCOc3cccc([N+](=O)[O-])c3)nnc21.
What is the InChIKey of 7-methyl-3-[2-(3-nitrophenoxy)ethyl]pyrazolo[5,4-d]triazin-4-one?
The InChIKey is ZVAJYFKMSRDENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O4/c1-17-12-11(8-14-17)13(20)18(16-15-12)5-6-23-10-4-2-3-9(7-10)19(21)22/h2-4,7-8H,5-6H2,1H3.
What are the key properties of 7-methyl-3-[2-(3-nitrophenoxy)ethyl]pyrazolo[5,4-d]triazin-4-one?
7-methyl-3-[2-(3-nitrophenoxy)ethyl]pyrazolo[5,4-d]triazin-4-one has a molecular weight of 316.28 g/mol, XLogP of 0.51, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-[2-(3-nitrophenoxy)ethyl]pyrazolo[5,4-d]triazin-4-one is sourced from PubChem (CID 154750046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).