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

C21H17BrN4O2 — CID 4178631

IUPAC4-(4-bromophenyl)-6-(3-nitrophenyl)-2-phenyl-3,5-dihydro-1,2,4-triazine
SMILESO=[N+]([O-])c1cccc(C2=NN(c3ccccc3)CN(c3ccc(Br)cc3)C2)c1
InChIInChI=1S/C21H17BrN4O2/c22-17-9-11-18(12-10-17)24-14-21(16-5-4-8-20(13-16)26(27)28)23-25(15-24)19-6-2-1-3-7-19/h1-13H,14-15H2
InChIKeyBRAREJPLBYDZPL-UHFFFAOYSA-N
MW437.30 g/mol
LogP5.05
Rot. Bonds4

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

4-(4-bromophenyl)-6-(3-nitrophenyl)-2-phenyl-3,5-dihydro-1,2,4-triazine (PubChem CID 4178631) has the molecular formula C21H17BrN4O2 and a molecular weight of 437.30 g/mol. Its IUPAC name is 4-(4-bromophenyl)-6-(3-nitrophenyl)-2-phenyl-3,5-dihydro-1,2,4-triazine.

Molecular Properties

Compound Name4-(4-bromophenyl)-6-(3-nitrophenyl)-2-phenyl-3,5-dihydro-1,2,4-triazine
PubChem CID4178631
Molecular FormulaC21H17BrN4O2
Molecular Weight437.30 g/mol
Exact Mass436.05
IUPAC Name4-(4-bromophenyl)-6-(3-nitrophenyl)-2-phenyl-3,5-dihydro-1,2,4-triazine
SMILESO=[N+]([O-])c1cccc(C2=NN(c3ccccc3)CN(c3ccc(Br)cc3)C2)c1
InChIInChI=1S/C21H17BrN4O2/c22-17-9-11-18(12-10-17)24-14-21(16-5-4-8-20(13-16)26(27)28)23-25(15-24)19-6-2-1-3-7-19/h1-13H,14-15H2
InChIKeyBRAREJPLBYDZPL-UHFFFAOYSA-N
XLogP5.05
TPSA61.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.30
LogP ≤ 55.05
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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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-6-(3-nitrophenyl)-2-phenyl-3,5-dihydro-1,2,4-triazine?
The IUPAC name of 4-(4-bromophenyl)-6-(3-nitrophenyl)-2-phenyl-3,5-dihydro-1,2,4-triazine (CID 4178631) is 4-(4-bromophenyl)-6-(3-nitrophenyl)-2-phenyl-3,5-dihydro-1,2,4-triazine.
What is the SMILES notation for 4-(4-bromophenyl)-6-(3-nitrophenyl)-2-phenyl-3,5-dihydro-1,2,4-triazine?
The canonical SMILES for 4-(4-bromophenyl)-6-(3-nitrophenyl)-2-phenyl-3,5-dihydro-1,2,4-triazine is O=[N+]([O-])c1cccc(C2=NN(c3ccccc3)CN(c3ccc(Br)cc3)C2)c1.
What is the InChIKey of 4-(4-bromophenyl)-6-(3-nitrophenyl)-2-phenyl-3,5-dihydro-1,2,4-triazine?
The InChIKey is BRAREJPLBYDZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4O2/c22-17-9-11-18(12-10-17)24-14-21(16-5-4-8-20(13-16)26(27)28)23-25(15-24)19-6-2-1-3-7-19/h1-13H,14-15H2.
What are the key properties of 4-(4-bromophenyl)-6-(3-nitrophenyl)-2-phenyl-3,5-dihydro-1,2,4-triazine?
4-(4-bromophenyl)-6-(3-nitrophenyl)-2-phenyl-3,5-dihydro-1,2,4-triazine has a molecular weight of 437.30 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-6-(3-nitrophenyl)-2-phenyl-3,5-dihydro-1,2,4-triazine is sourced from PubChem (CID 4178631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).