8-(4-nitrophenyl)-1,4-dihydro-[1,2,4]triazolo[5,1-f]purin-5-one

C12H7N7O3 — CID 136854448

IUPAC8-(4-nitrophenyl)-1,4-dihydro-[1,2,4]triazolo[5,1-f]purin-5-one
SMILESO=c1[nH]c2nc[nH]c2c2nc(-c3ccc([N+](=O)[O-])cc3)nn12
InChIInChI=1S/C12H7N7O3/c20-12-16-10-8(13-5-14-10)11-15-9(17-18(11)12)6-1-3-7(4-2-6)19(21)22/h1-5H,(H,13,14)(H,16,20)
InChIKeyHYHUMTCYSAQJJR-UHFFFAOYSA-N
MW297.23 g/mol
LogP0.87
Rot. Bonds2

About 8-(4-nitrophenyl)-1,4-dihydro-[1,2,4]triazolo[5,1-f]purin-5-one

8-(4-nitrophenyl)-1,4-dihydro-[1,2,4]triazolo[5,1-f]purin-5-one (PubChem CID 136854448) has the molecular formula C12H7N7O3 and a molecular weight of 297.23 g/mol. Its IUPAC name is 8-(4-nitrophenyl)-1,4-dihydro-[1,2,4]triazolo[5,1-f]purin-5-one.

Molecular Properties

Compound Name8-(4-nitrophenyl)-1,4-dihydro-[1,2,4]triazolo[5,1-f]purin-5-one
PubChem CID136854448
Molecular FormulaC12H7N7O3
Molecular Weight297.23 g/mol
Exact Mass297.06
IUPAC Name8-(4-nitrophenyl)-1,4-dihydro-[1,2,4]triazolo[5,1-f]purin-5-one
SMILESO=c1[nH]c2nc[nH]c2c2nc(-c3ccc([N+](=O)[O-])cc3)nn12
InChIInChI=1S/C12H7N7O3/c20-12-16-10-8(13-5-14-10)11-15-9(17-18(11)12)6-1-3-7(4-2-6)19(21)22/h1-5H,(H,13,14)(H,16,20)
InChIKeyHYHUMTCYSAQJJR-UHFFFAOYSA-N
XLogP0.87
TPSA134.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.23
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 8-(4-nitrophenyl)-1,4-dihydro-[1,2,4]triazolo[5,1-f]purin-5-one?
The IUPAC name of 8-(4-nitrophenyl)-1,4-dihydro-[1,2,4]triazolo[5,1-f]purin-5-one (CID 136854448) is 8-(4-nitrophenyl)-1,4-dihydro-[1,2,4]triazolo[5,1-f]purin-5-one.
What is the SMILES notation for 8-(4-nitrophenyl)-1,4-dihydro-[1,2,4]triazolo[5,1-f]purin-5-one?
The canonical SMILES for 8-(4-nitrophenyl)-1,4-dihydro-[1,2,4]triazolo[5,1-f]purin-5-one is O=c1[nH]c2nc[nH]c2c2nc(-c3ccc([N+](=O)[O-])cc3)nn12.
What is the InChIKey of 8-(4-nitrophenyl)-1,4-dihydro-[1,2,4]triazolo[5,1-f]purin-5-one?
The InChIKey is HYHUMTCYSAQJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N7O3/c20-12-16-10-8(13-5-14-10)11-15-9(17-18(11)12)6-1-3-7(4-2-6)19(21)22/h1-5H,(H,13,14)(H,16,20).
What are the key properties of 8-(4-nitrophenyl)-1,4-dihydro-[1,2,4]triazolo[5,1-f]purin-5-one?
8-(4-nitrophenyl)-1,4-dihydro-[1,2,4]triazolo[5,1-f]purin-5-one has a molecular weight of 297.23 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-nitrophenyl)-1,4-dihydro-[1,2,4]triazolo[5,1-f]purin-5-one is sourced from PubChem (CID 136854448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).