5,6-dimethyl-2-(4-nitrophenyl)-3H-1,2,4-triazine

C11H12N4O2 — CID 15178777

IUPAC5,6-dimethyl-2-(4-nitrophenyl)-3H-1,2,4-triazine
SMILESCC1=NCN(c2ccc([N+](=O)[O-])cc2)N=C1C
InChIInChI=1S/C11H12N4O2/c1-8-9(2)13-14(7-12-8)10-3-5-11(6-4-10)15(16)17/h3-6H,7H2,1-2H3
InChIKeyMWOVOKNWJIKTHR-UHFFFAOYSA-N
MW232.24 g/mol
LogP2.21
Rot. Bonds2

About 5,6-dimethyl-2-(4-nitrophenyl)-3H-1,2,4-triazine

5,6-dimethyl-2-(4-nitrophenyl)-3H-1,2,4-triazine (PubChem CID 15178777) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is 5,6-dimethyl-2-(4-nitrophenyl)-3H-1,2,4-triazine.

Molecular Properties

Compound Name5,6-dimethyl-2-(4-nitrophenyl)-3H-1,2,4-triazine
PubChem CID15178777
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name5,6-dimethyl-2-(4-nitrophenyl)-3H-1,2,4-triazine
SMILESCC1=NCN(c2ccc([N+](=O)[O-])cc2)N=C1C
InChIInChI=1S/C11H12N4O2/c1-8-9(2)13-14(7-12-8)10-3-5-11(6-4-10)15(16)17/h3-6H,7H2,1-2H3
InChIKeyMWOVOKNWJIKTHR-UHFFFAOYSA-N
XLogP2.21
TPSA71.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 52.21
H-Bond Donors ≤ 50
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

N-methyl-N-[(4-nitrophenyl)diazenyl]aniline
CID 4562252
3,5,5-Trimethyl-1-(4-nitro-phenyl)-4,5-dihydro-1H-pyrazole
CID 4651438
Pyrazole, 4,5-dihydro-3-methyl-1-(p-nitrophenyl)-
CID 85860681
Pyrazole, 4,5-dihydro-4-methyl-1-(p-nitrophenyl)-
CID 171384707
Pyrazole, 4,5-dihydro-5-methyl-1-(p-nitrophenyl)-
CID 171384858
(1E)-1-(4-diazo-2,5-dimethylpyrazol-3-ylidene)-3-(4-nitrophenyl)urea
CID 136239008
2-(4-nitrophenyl)-4,5-dihydro-3H-pyridazine
CID 67804536
2-(4-Nitrophenyl)-3,4-dihydropyrazole
CID 85860679
3,5-Dimethyl-2-(4-nitrophenyl)-3,4-dihydropyrazole
CID 142039510
1-Methyl-2-(4-nitro-phenyl)-2,4,5,6-tetrahydro-1h-benzotriazole
CID 15178792
3,4,5-Trimethyl-2-(4-nitrophenyl)-3,4-dihydropyrazole
CID 134963732
CID 177566520
CID 177566520

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-(4-nitrophenyl)-3H-1,2,4-triazine?
The IUPAC name of 5,6-dimethyl-2-(4-nitrophenyl)-3H-1,2,4-triazine (CID 15178777) is 5,6-dimethyl-2-(4-nitrophenyl)-3H-1,2,4-triazine.
What is the SMILES notation for 5,6-dimethyl-2-(4-nitrophenyl)-3H-1,2,4-triazine?
The canonical SMILES for 5,6-dimethyl-2-(4-nitrophenyl)-3H-1,2,4-triazine is CC1=NCN(c2ccc([N+](=O)[O-])cc2)N=C1C.
What is the InChIKey of 5,6-dimethyl-2-(4-nitrophenyl)-3H-1,2,4-triazine?
The InChIKey is MWOVOKNWJIKTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-8-9(2)13-14(7-12-8)10-3-5-11(6-4-10)15(16)17/h3-6H,7H2,1-2H3.
What are the key properties of 5,6-dimethyl-2-(4-nitrophenyl)-3H-1,2,4-triazine?
5,6-dimethyl-2-(4-nitrophenyl)-3H-1,2,4-triazine has a molecular weight of 232.24 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-(4-nitrophenyl)-3H-1,2,4-triazine is sourced from PubChem (CID 15178777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).