3-(3-methoxy-4-nitrophenyl)-4-methyl-1,5-dihydro-1,2,4-triazin-6-one

C11H12N4O4 — CID 110187666

IUPAC3-(3-methoxy-4-nitrophenyl)-4-methyl-1,5-dihydro-1,2,4-triazin-6-one
SMILESCOc1cc(C2=NNC(=O)CN2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O4/c1-14-6-10(16)12-13-11(14)7-3-4-8(15(17)18)9(5-7)19-2/h3-5H,6H2,1-2H3,(H,12,16)
InChIKeyDBSBQFIQUDAQDD-UHFFFAOYSA-N
MW264.24 g/mol
LogP0.33
Rot. Bonds3

About 3-(3-methoxy-4-nitrophenyl)-4-methyl-1,5-dihydro-1,2,4-triazin-6-one

3-(3-methoxy-4-nitrophenyl)-4-methyl-1,5-dihydro-1,2,4-triazin-6-one (PubChem CID 110187666) has the molecular formula C11H12N4O4 and a molecular weight of 264.24 g/mol. Its IUPAC name is 3-(3-methoxy-4-nitrophenyl)-4-methyl-1,5-dihydro-1,2,4-triazin-6-one.

Molecular Properties

Compound Name3-(3-methoxy-4-nitrophenyl)-4-methyl-1,5-dihydro-1,2,4-triazin-6-one
PubChem CID110187666
Molecular FormulaC11H12N4O4
Molecular Weight264.24 g/mol
Exact Mass264.09
IUPAC Name3-(3-methoxy-4-nitrophenyl)-4-methyl-1,5-dihydro-1,2,4-triazin-6-one
SMILESCOc1cc(C2=NNC(=O)CN2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O4/c1-14-6-10(16)12-13-11(14)7-3-4-8(15(17)18)9(5-7)19-2/h3-5H,6H2,1-2H3,(H,12,16)
InChIKeyDBSBQFIQUDAQDD-UHFFFAOYSA-N
XLogP0.33
TPSA97.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-methoxy-4-nitrophenyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazin-4-ium-6-one chloride
CID 110187665
4-(2-methoxyethyl)-3-(3-methoxy-4-nitrophenyl)-1H-1,2,4-triazole-5-thione
CID 104783587
[5-(3-methoxy-4-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol
CID 104785218
4-(3-methoxy-4-nitrophenyl)-1,2,3,6-tetrahydropyridine;hydrochloride
CID 57416165
2-(3-methoxy-4-nitrophenyl)-1,3,4-thiadiazole
CID 175603855
1-(3-methoxy-4-nitrophenyl)-2,5-dihydropyrrole
CID 175593834
4,5-dibromo-2-(3-methoxy-4-nitrophenyl)triazole
CID 154676900
4-(3-methoxy-4-nitrobenzoyl)piperazin-2-one
CID 115602215
4-(3-methoxy-4-nitrophenoxy)-1-methylpyrazole
CID 154676943
6-tert-butyl-4-(3-methoxy-4-nitrophenyl)-2,3-dihydropyridine
CID 123767310
4-(3-methoxy-4-nitrophenyl)-1-methylpiperidine
CID 83404378
1-(3-methoxy-4-nitrophenyl)pyrrolidin-2-one
CID 166609008

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-4-nitrophenyl)-4-methyl-1,5-dihydro-1,2,4-triazin-6-one?
The IUPAC name of 3-(3-methoxy-4-nitrophenyl)-4-methyl-1,5-dihydro-1,2,4-triazin-6-one (CID 110187666) is 3-(3-methoxy-4-nitrophenyl)-4-methyl-1,5-dihydro-1,2,4-triazin-6-one.
What is the SMILES notation for 3-(3-methoxy-4-nitrophenyl)-4-methyl-1,5-dihydro-1,2,4-triazin-6-one?
The canonical SMILES for 3-(3-methoxy-4-nitrophenyl)-4-methyl-1,5-dihydro-1,2,4-triazin-6-one is COc1cc(C2=NNC(=O)CN2C)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(3-methoxy-4-nitrophenyl)-4-methyl-1,5-dihydro-1,2,4-triazin-6-one?
The InChIKey is DBSBQFIQUDAQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4/c1-14-6-10(16)12-13-11(14)7-3-4-8(15(17)18)9(5-7)19-2/h3-5H,6H2,1-2H3,(H,12,16).
What are the key properties of 3-(3-methoxy-4-nitrophenyl)-4-methyl-1,5-dihydro-1,2,4-triazin-6-one?
3-(3-methoxy-4-nitrophenyl)-4-methyl-1,5-dihydro-1,2,4-triazin-6-one has a molecular weight of 264.24 g/mol, XLogP of 0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-4-nitrophenyl)-4-methyl-1,5-dihydro-1,2,4-triazin-6-one is sourced from PubChem (CID 110187666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).