5-N-(4-bromophenyl)-3-N-[4-(dimethylamino)phenyl]-1,2,4-triazine-3,5-diamine

C17H17BrN6 — CID 112966989

IUPAC5-N-(4-bromophenyl)-3-N-[4-(dimethylamino)phenyl]-1,2,4-triazine-3,5-diamine
SMILESCN(C)c1ccc(Nc2nncc(Nc3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C17H17BrN6/c1-24(2)15-9-7-14(8-10-15)21-17-22-16(11-19-23-17)20-13-5-3-12(18)4-6-13/h3-11H,1-2H3,(H2,20,21,22,23)
InChIKeyHKFWECGNIIWEGY-UHFFFAOYSA-N
MW385.27 g/mol
LogP4.19
Rot. Bonds5

About 5-N-(4-bromophenyl)-3-N-[4-(dimethylamino)phenyl]-1,2,4-triazine-3,5-diamine

5-N-(4-bromophenyl)-3-N-[4-(dimethylamino)phenyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112966989) has the molecular formula C17H17BrN6 and a molecular weight of 385.27 g/mol. Its IUPAC name is 5-N-(4-bromophenyl)-3-N-[4-(dimethylamino)phenyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(4-bromophenyl)-3-N-[4-(dimethylamino)phenyl]-1,2,4-triazine-3,5-diamine
PubChem CID112966989
Molecular FormulaC17H17BrN6
Molecular Weight385.27 g/mol
Exact Mass384.07
IUPAC Name5-N-(4-bromophenyl)-3-N-[4-(dimethylamino)phenyl]-1,2,4-triazine-3,5-diamine
SMILESCN(C)c1ccc(Nc2nncc(Nc3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C17H17BrN6/c1-24(2)15-9-7-14(8-10-15)21-17-22-16(11-19-23-17)20-13-5-3-12(18)4-6-13/h3-11H,1-2H3,(H2,20,21,22,23)
InChIKeyHKFWECGNIIWEGY-UHFFFAOYSA-N
XLogP4.19
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.27
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-N-[4-(dimethylamino)phenyl]-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963520
5-N-(4-bromophenyl)-3-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964254
5-N-[4-(dimethylamino)phenyl]-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112968809
3-N-[4-(dimethylamino)phenyl]-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967216
3-N-[4-(dimethylamino)phenyl]-5-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine
CID 112968881
3-N-[4-(dimethylamino)phenyl]-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964649
3-N-(3-chloro-2-methylphenyl)-5-N-[4-(dimethylamino)phenyl]-1,2,4-triazine-3,5-diamine
CID 112966230
3-N-[4-(dimethylamino)phenyl]-5-N-(1-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112948995
methyl 3-[[3-[4-(dimethylamino)anilino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112968667
3-N-[4-(dimethylamino)phenyl]-5-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112967686
5-N-(2,5-dimethoxyphenyl)-3-N-[4-(dimethylamino)phenyl]-1,2,4-triazine-3,5-diamine
CID 112967945
5-N-[4-(dimethylamino)phenyl]-3-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112967737

Frequently Asked Questions

What is the IUPAC name of 5-N-(4-bromophenyl)-3-N-[4-(dimethylamino)phenyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(4-bromophenyl)-3-N-[4-(dimethylamino)phenyl]-1,2,4-triazine-3,5-diamine (CID 112966989) is 5-N-(4-bromophenyl)-3-N-[4-(dimethylamino)phenyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(4-bromophenyl)-3-N-[4-(dimethylamino)phenyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(4-bromophenyl)-3-N-[4-(dimethylamino)phenyl]-1,2,4-triazine-3,5-diamine is CN(C)c1ccc(Nc2nncc(Nc3ccc(Br)cc3)n2)cc1.
What is the InChIKey of 5-N-(4-bromophenyl)-3-N-[4-(dimethylamino)phenyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is HKFWECGNIIWEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN6/c1-24(2)15-9-7-14(8-10-15)21-17-22-16(11-19-23-17)20-13-5-3-12(18)4-6-13/h3-11H,1-2H3,(H2,20,21,22,23).
What are the key properties of 5-N-(4-bromophenyl)-3-N-[4-(dimethylamino)phenyl]-1,2,4-triazine-3,5-diamine?
5-N-(4-bromophenyl)-3-N-[4-(dimethylamino)phenyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 385.27 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(4-bromophenyl)-3-N-[4-(dimethylamino)phenyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112966989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).