6-[(4-nitrophenyl)methyl]-3,4a-dihydroimidazo[4,5-d]triazin-4-one

C11H8N6O3 — CID 135737408

IUPAC6-[(4-nitrophenyl)methyl]-3,4a-dihydroimidazo[4,5-d]triazin-4-one
SMILESO=C1NN=NC2=NC(Cc3ccc([N+](=O)[O-])cc3)=NC12
InChIInChI=1S/C11H8N6O3/c18-11-9-10(14-16-15-11)13-8(12-9)5-6-1-3-7(4-2-6)17(19)20/h1-4,9H,5H2,(H,12,13,14,15,18)
InChIKeyKVGXKIWHKLDAAK-UHFFFAOYSA-N
MW272.22 g/mol
LogP0.81
Rot. Bonds3

About 6-[(4-nitrophenyl)methyl]-3,4a-dihydroimidazo[4,5-d]triazin-4-one

6-[(4-nitrophenyl)methyl]-3,4a-dihydroimidazo[4,5-d]triazin-4-one (PubChem CID 135737408) has the molecular formula C11H8N6O3 and a molecular weight of 272.22 g/mol. Its IUPAC name is 6-[(4-nitrophenyl)methyl]-3,4a-dihydroimidazo[4,5-d]triazin-4-one.

Molecular Properties

Compound Name6-[(4-nitrophenyl)methyl]-3,4a-dihydroimidazo[4,5-d]triazin-4-one
PubChem CID135737408
Molecular FormulaC11H8N6O3
Molecular Weight272.22 g/mol
Exact Mass272.07
IUPAC Name6-[(4-nitrophenyl)methyl]-3,4a-dihydroimidazo[4,5-d]triazin-4-one
SMILESO=C1NN=NC2=NC(Cc3ccc([N+](=O)[O-])cc3)=NC12
InChIInChI=1S/C11H8N6O3/c18-11-9-10(14-16-15-11)13-8(12-9)5-6-1-3-7(4-2-6)17(19)20/h1-4,9H,5H2,(H,12,13,14,15,18)
InChIKeyKVGXKIWHKLDAAK-UHFFFAOYSA-N
XLogP0.81
TPSA121.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 50.81
H-Bond Donors ≤ 51
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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Related Compounds

[4-[(4-nitrophenyl)methyl]phenyl]methanol
CID 118428999
3-[(4-nitrophenyl)methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 135489804
2-amino-4-[(4-nitrophenyl)methyl]-1,4-dihydroimidazol-5-one
CID 11128220
2-[(4-nitrophenyl)methyl]-1H-imidazole;hydrochloride
CID 131874324
5-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 12830996
4-(4-nitrophenyl)-1,4-dihydroimidazol-5-one
CID 67815214
2-[cyclobutyl-[(4-nitrophenyl)methyl]amino]ethanol
CID 102676847
5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxylic acid
CID 75360707
5-methyl-3-nitro-4-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]pyrrolidin-2-one
CID 45142295
potassium 2-(4-nitrophenyl)acetate
CID 15261201
dideuterio-(4-nitrophenyl)methanol
CID 10241023
2-methyl-5-[(4-nitrophenyl)methyl]-1H-imidazole
CID 90695997

Frequently Asked Questions

What is the IUPAC name of 6-[(4-nitrophenyl)methyl]-3,4a-dihydroimidazo[4,5-d]triazin-4-one?
The IUPAC name of 6-[(4-nitrophenyl)methyl]-3,4a-dihydroimidazo[4,5-d]triazin-4-one (CID 135737408) is 6-[(4-nitrophenyl)methyl]-3,4a-dihydroimidazo[4,5-d]triazin-4-one.
What is the SMILES notation for 6-[(4-nitrophenyl)methyl]-3,4a-dihydroimidazo[4,5-d]triazin-4-one?
The canonical SMILES for 6-[(4-nitrophenyl)methyl]-3,4a-dihydroimidazo[4,5-d]triazin-4-one is O=C1NN=NC2=NC(Cc3ccc([N+](=O)[O-])cc3)=NC12.
What is the InChIKey of 6-[(4-nitrophenyl)methyl]-3,4a-dihydroimidazo[4,5-d]triazin-4-one?
The InChIKey is KVGXKIWHKLDAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N6O3/c18-11-9-10(14-16-15-11)13-8(12-9)5-6-1-3-7(4-2-6)17(19)20/h1-4,9H,5H2,(H,12,13,14,15,18).
What are the key properties of 6-[(4-nitrophenyl)methyl]-3,4a-dihydroimidazo[4,5-d]triazin-4-one?
6-[(4-nitrophenyl)methyl]-3,4a-dihydroimidazo[4,5-d]triazin-4-one has a molecular weight of 272.22 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-nitrophenyl)methyl]-3,4a-dihydroimidazo[4,5-d]triazin-4-one is sourced from PubChem (CID 135737408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).