3-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-nitrobenzamide

C12H12N6O3 — CID 114389407

IUPAC3-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-nitrobenzamide
SMILESCc1nnc(NC(=O)c2cccc(N)c2[N+](=O)[O-])nc1C
InChIInChI=1S/C12H12N6O3/c1-6-7(2)16-17-12(14-6)15-11(19)8-4-3-5-9(13)10(8)18(20)21/h3-5H,13H2,1-2H3,(H,14,15,17,19)
InChIKeyOYEQWAYMFUFRLT-UHFFFAOYSA-N
MW288.27 g/mol
LogP1.23
Rot. Bonds3

About 3-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-nitrobenzamide

3-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-nitrobenzamide (PubChem CID 114389407) has the molecular formula C12H12N6O3 and a molecular weight of 288.27 g/mol. Its IUPAC name is 3-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-nitrobenzamide.

Molecular Properties

Compound Name3-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-nitrobenzamide
PubChem CID114389407
Molecular FormulaC12H12N6O3
Molecular Weight288.27 g/mol
Exact Mass288.10
IUPAC Name3-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-nitrobenzamide
SMILESCc1nnc(NC(=O)c2cccc(N)c2[N+](=O)[O-])nc1C
InChIInChI=1S/C12H12N6O3/c1-6-7(2)16-17-12(14-6)15-11(19)8-4-3-5-9(13)10(8)18(20)21/h3-5H,13H2,1-2H3,(H,14,15,17,19)
InChIKeyOYEQWAYMFUFRLT-UHFFFAOYSA-N
XLogP1.23
TPSA136.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 115548091
N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2,3-difluorobenzamide
CID 114387271
3-amino-N',N'-dimethyl-2-nitrobenzohydrazide
CID 83023174
3-amino-N-(5-fluoro-2-methylphenyl)-2-nitrobenzamide
CID 115548339
3-amino-N-(5-bromo-3-methyl-2-pyridinyl)-2-nitrobenzamide
CID 83169523
3-amino-N-[2-(carbamoylamino)ethyl]-2-nitrobenzamide
CID 83115159
3-amino-N-(5-bromopyrazin-2-yl)-2-nitrobenzamide
CID 115549218
5-amino-2-bromo-N-(5,6-dimethyl-1,2,4-triazin-3-yl)benzamide
CID 114386548
3-amino-N-(3,3-dimethylbutan-2-yl)-2-nitrobenzamide
CID 104829926
3-amino-N-(2-methylbutan-2-yl)-2-nitrobenzamide
CID 115548201
3-amino-N-[2-(methylamino)-2-oxoethyl]-2-nitrobenzamide
CID 113333559
3-amino-N-(5-chloro-2-fluorophenyl)-2-nitrobenzamide
CID 115548490

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-nitrobenzamide?
The IUPAC name of 3-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-nitrobenzamide (CID 114389407) is 3-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-nitrobenzamide.
What is the SMILES notation for 3-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-nitrobenzamide?
The canonical SMILES for 3-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-nitrobenzamide is Cc1nnc(NC(=O)c2cccc(N)c2[N+](=O)[O-])nc1C.
What is the InChIKey of 3-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-nitrobenzamide?
The InChIKey is OYEQWAYMFUFRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O3/c1-6-7(2)16-17-12(14-6)15-11(19)8-4-3-5-9(13)10(8)18(20)21/h3-5H,13H2,1-2H3,(H,14,15,17,19).
What are the key properties of 3-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-nitrobenzamide?
3-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-nitrobenzamide has a molecular weight of 288.27 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-nitrobenzamide is sourced from PubChem (CID 114389407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).