5-methoxy-3-(4-nitrophenyl)-6-phenyl-1,2,4-triazine

C16H12N4O3 — CID 6404991

IUPAC5-methoxy-3-(4-nitrophenyl)-6-phenyl-1,2,4-triazine
SMILESCOc1nc(-c2ccc([N+](=O)[O-])cc2)nnc1-c1ccccc1
InChIInChI=1S/C16H12N4O3/c1-23-16-14(11-5-3-2-4-6-11)18-19-15(17-16)12-7-9-13(10-8-12)20(21)22/h2-10H,1H3
InChIKeyPMODYVDPUFZDCG-UHFFFAOYSA-N
MW308.30 g/mol
LogP3.12
Rot. Bonds4

About 5-methoxy-3-(4-nitrophenyl)-6-phenyl-1,2,4-triazine

5-methoxy-3-(4-nitrophenyl)-6-phenyl-1,2,4-triazine (PubChem CID 6404991) has the molecular formula C16H12N4O3 and a molecular weight of 308.30 g/mol. Its IUPAC name is 5-methoxy-3-(4-nitrophenyl)-6-phenyl-1,2,4-triazine.

Molecular Properties

Compound Name5-methoxy-3-(4-nitrophenyl)-6-phenyl-1,2,4-triazine
PubChem CID6404991
Molecular FormulaC16H12N4O3
Molecular Weight308.30 g/mol
Exact Mass308.09
IUPAC Name5-methoxy-3-(4-nitrophenyl)-6-phenyl-1,2,4-triazine
SMILESCOc1nc(-c2ccc([N+](=O)[O-])cc2)nnc1-c1ccccc1
InChIInChI=1S/C16H12N4O3/c1-23-16-14(11-5-3-2-4-6-11)18-19-15(17-16)12-7-9-13(10-8-12)20(21)22/h2-10H,1H3
InChIKeyPMODYVDPUFZDCG-UHFFFAOYSA-N
XLogP3.12
TPSA91.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 53.12
H-Bond Donors ≤ 50
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

5-[chloro-(4-methylphenyl)sulfonylmethyl]-3-(4-nitrophenyl)-6-phenyl-1,2,4-triazine
CID 10928931
5-methoxy-6-phenyl-3-pyridin-2-yl-1,2,4-triazine
CID 6405145
6-nitro-3-phenyl-1,2,4-benzotriazine
CID 71332130
4-(4-nitrophenyl)-2-[4-[4-(4-nitrophenyl)-5-phenyl-1H-imidazol-2-yl]phenyl]-5-phenyl-1H-imidazole
CID 135420019
methanol;bis(2-(4-nitrophenyl)-4,5-diphenyl-1H-imidazole)
CID 139060721
5-methyl-2-(4-nitrophenyl)-4-phenyl-1,3-oxazole
CID 57465372
formaldehyde;bis(1-nitro-4-phenylbenzene)
CID 174842779
2-(4-methylphenyl)-6-nitro-4-phenylquinazoline
CID 102342967
1-methyl-4-(4-nitrophenyl)-2,5-diphenylimidazole
CID 53243899
bis(1-nitro-4-phenylbenzene);sulfur dioxide
CID 174751271
3-(3-methoxyphenyl)-5-(4-nitrophenyl)-1,2,4-oxadiazole
CID 2983228
6-chloro-2-(4-nitrophenyl)-4-phenylquinazoline
CID 15566178

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-(4-nitrophenyl)-6-phenyl-1,2,4-triazine?
The IUPAC name of 5-methoxy-3-(4-nitrophenyl)-6-phenyl-1,2,4-triazine (CID 6404991) is 5-methoxy-3-(4-nitrophenyl)-6-phenyl-1,2,4-triazine.
What is the SMILES notation for 5-methoxy-3-(4-nitrophenyl)-6-phenyl-1,2,4-triazine?
The canonical SMILES for 5-methoxy-3-(4-nitrophenyl)-6-phenyl-1,2,4-triazine is COc1nc(-c2ccc([N+](=O)[O-])cc2)nnc1-c1ccccc1.
What is the InChIKey of 5-methoxy-3-(4-nitrophenyl)-6-phenyl-1,2,4-triazine?
The InChIKey is PMODYVDPUFZDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O3/c1-23-16-14(11-5-3-2-4-6-11)18-19-15(17-16)12-7-9-13(10-8-12)20(21)22/h2-10H,1H3.
What are the key properties of 5-methoxy-3-(4-nitrophenyl)-6-phenyl-1,2,4-triazine?
5-methoxy-3-(4-nitrophenyl)-6-phenyl-1,2,4-triazine has a molecular weight of 308.30 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-(4-nitrophenyl)-6-phenyl-1,2,4-triazine is sourced from PubChem (CID 6404991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).