5-N-(3-bromo-4-methylphenyl)-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine

C16H13BrFN5 — CID 112967033

IUPAC5-N-(3-bromo-4-methylphenyl)-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1ccc(Nc2cnnc(Nc3cccc(F)c3)n2)cc1Br
InChIInChI=1S/C16H13BrFN5/c1-10-5-6-13(8-14(10)17)20-15-9-19-23-16(22-15)21-12-4-2-3-11(18)7-12/h2-9H,1H3,(H2,20,21,22,23)
InChIKeyMZGQUBKJBWWOPX-UHFFFAOYSA-N
MW374.22 g/mol
LogP4.57
Rot. Bonds4

About 5-N-(3-bromo-4-methylphenyl)-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine

5-N-(3-bromo-4-methylphenyl)-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112967033) has the molecular formula C16H13BrFN5 and a molecular weight of 374.22 g/mol. Its IUPAC name is 5-N-(3-bromo-4-methylphenyl)-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(3-bromo-4-methylphenyl)-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112967033
Molecular FormulaC16H13BrFN5
Molecular Weight374.22 g/mol
Exact Mass373.03
IUPAC Name5-N-(3-bromo-4-methylphenyl)-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1ccc(Nc2cnnc(Nc3cccc(F)c3)n2)cc1Br
InChIInChI=1S/C16H13BrFN5/c1-10-5-6-13(8-14(10)17)20-15-9-19-23-16(22-15)21-12-4-2-3-11(18)7-12/h2-9H,1H3,(H2,20,21,22,23)
InChIKeyMZGQUBKJBWWOPX-UHFFFAOYSA-N
XLogP4.57
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.22
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-N-(3-bromo-4-methylphenyl)-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-N-(4-bromo-3-methylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112969073
5-N-(3-bromo-4-methylphenyl)-3-N-(2,6-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112967040
3-N-(3-bromo-4-methylphenyl)-5-N-(2,6-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112967056
3-N-(4-tert-butylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965353
3-N-(3-bromo-4-methylphenyl)-5-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965707
5-N-(4-bromo-3-methylphenyl)-3-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963446
3-N-(3-bromo-4-methylphenyl)-5-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine
CID 112967058
5-N-(4-chloro-2-methylphenyl)-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966410
3-N-(3-bromo-4-methylphenyl)-5-N-(2-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964001
3-N-(2-ethyl-6-methylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112964591
3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966776
5-N-(4-bromo-3-methylphenyl)-3-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112969226

Frequently Asked Questions

What is the IUPAC name of 5-N-(3-bromo-4-methylphenyl)-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(3-bromo-4-methylphenyl)-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine (CID 112967033) is 5-N-(3-bromo-4-methylphenyl)-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(3-bromo-4-methylphenyl)-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(3-bromo-4-methylphenyl)-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine is Cc1ccc(Nc2cnnc(Nc3cccc(F)c3)n2)cc1Br.
What is the InChIKey of 5-N-(3-bromo-4-methylphenyl)-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is MZGQUBKJBWWOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFN5/c1-10-5-6-13(8-14(10)17)20-15-9-19-23-16(22-15)21-12-4-2-3-11(18)7-12/h2-9H,1H3,(H2,20,21,22,23).
What are the key properties of 5-N-(3-bromo-4-methylphenyl)-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine?
5-N-(3-bromo-4-methylphenyl)-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 374.22 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(3-bromo-4-methylphenyl)-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112967033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).