3-(4-nitrophenyl)-1H-1,2,4-triazin-6-one

C9H6N4O3 — CID 70248032

IUPAC3-(4-nitrophenyl)-1H-1,2,4-triazin-6-one
SMILESO=c1cnc(-c2ccc([N+](=O)[O-])cc2)n[nH]1
InChIInChI=1S/C9H6N4O3/c14-8-5-10-9(12-11-8)6-1-3-7(4-2-6)13(15)16/h1-5H,(H,11,14)
InChIKeyIWSOOHSZJLKNNK-UHFFFAOYSA-N
MW218.17 g/mol
LogP0.74
Rot. Bonds2

About 3-(4-nitrophenyl)-1H-1,2,4-triazin-6-one

3-(4-nitrophenyl)-1H-1,2,4-triazin-6-one (PubChem CID 70248032) has the molecular formula C9H6N4O3 and a molecular weight of 218.17 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-1H-1,2,4-triazin-6-one.

Molecular Properties

Compound Name3-(4-nitrophenyl)-1H-1,2,4-triazin-6-one
PubChem CID70248032
Molecular FormulaC9H6N4O3
Molecular Weight218.17 g/mol
Exact Mass218.04
IUPAC Name3-(4-nitrophenyl)-1H-1,2,4-triazin-6-one
SMILESO=c1cnc(-c2ccc([N+](=O)[O-])cc2)n[nH]1
InChIInChI=1S/C9H6N4O3/c14-8-5-10-9(12-11-8)6-1-3-7(4-2-6)13(15)16/h1-5H,(H,11,14)
InChIKeyIWSOOHSZJLKNNK-UHFFFAOYSA-N
XLogP0.74
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.17
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-(4-nitrophenyl)-1H-pyridazin-6-one
CID 10921934
3-(4-methylphenyl)-5-(4-nitrophenyl)-1H-1,2,4-triazole
CID 135461909
5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1H-1,2,4-triazole
CID 53264632
5-(chloromethyl)-3-(4-nitrophenyl)-1H-1,2,4-triazole
CID 79600549
3-methyl-4-(4-nitrophenyl)-1H-pyridazin-6-one
CID 10489682
5-(1-methylpyridin-1-ium-4-yl)-2-(4-nitrophenyl)pyrimidine
CID 22416333
3-[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]aniline
CID 82569233
2-(4-bromophenyl)-5-nitropyrimidine
CID 2842203
3-(4-nitrophenyl)-6-oxo-1H-pyridazine-5-carbonitrile
CID 82446450
2-(4-nitrophenyl)-1H-pyrimidin-6-one
CID 43654581
carbonic acid;4-(4-nitrophenyl)-2H-triazole
CID 175214454
6-nitro-1H-quinoxalin-2-one
CID 1042919

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-1H-1,2,4-triazin-6-one?
The IUPAC name of 3-(4-nitrophenyl)-1H-1,2,4-triazin-6-one (CID 70248032) is 3-(4-nitrophenyl)-1H-1,2,4-triazin-6-one.
What is the SMILES notation for 3-(4-nitrophenyl)-1H-1,2,4-triazin-6-one?
The canonical SMILES for 3-(4-nitrophenyl)-1H-1,2,4-triazin-6-one is O=c1cnc(-c2ccc([N+](=O)[O-])cc2)n[nH]1.
What is the InChIKey of 3-(4-nitrophenyl)-1H-1,2,4-triazin-6-one?
The InChIKey is IWSOOHSZJLKNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4O3/c14-8-5-10-9(12-11-8)6-1-3-7(4-2-6)13(15)16/h1-5H,(H,11,14).
What are the key properties of 3-(4-nitrophenyl)-1H-1,2,4-triazin-6-one?
3-(4-nitrophenyl)-1H-1,2,4-triazin-6-one has a molecular weight of 218.17 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-1H-1,2,4-triazin-6-one is sourced from PubChem (CID 70248032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).