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

C16H13BrFN5 — CID 112969073

IUPAC3-N-(4-bromo-3-methylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1cc(Nc2nncc(Nc3cccc(F)c3)n2)ccc1Br
InChIInChI=1S/C16H13BrFN5/c1-10-7-13(5-6-14(10)17)21-16-22-15(9-19-23-16)20-12-4-2-3-11(18)8-12/h2-9H,1H3,(H2,20,21,22,23)
InChIKeyAPAGJDYGOMRLTD-UHFFFAOYSA-N
MW374.22 g/mol
LogP4.57
Rot. Bonds4

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

3-N-(4-bromo-3-methylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112969073) has the molecular formula C16H13BrFN5 and a molecular weight of 374.22 g/mol. Its IUPAC name is 3-N-(4-bromo-3-methylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(4-bromo-3-methylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112969073
Molecular FormulaC16H13BrFN5
Molecular Weight374.22 g/mol
Exact Mass373.03
IUPAC Name3-N-(4-bromo-3-methylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1cc(Nc2nncc(Nc3cccc(F)c3)n2)ccc1Br
InChIInChI=1S/C16H13BrFN5/c1-10-7-13(5-6-14(10)17)21-16-22-15(9-19-23-16)20-12-4-2-3-11(18)8-12/h2-9H,1H3,(H2,20,21,22,23)
InChIKeyAPAGJDYGOMRLTD-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 3-N-(4-bromo-3-methylphenyl)-5-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

5-N-(3-bromo-4-methylphenyl)-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112967033
5-N-(4-bromo-3-methylphenyl)-3-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112969226
5-N-(4-bromo-3-methylphenyl)-3-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963446
5-N-(4-bromo-3-methylphenyl)-3-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964291
3-N-(4-tert-butylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965353
5-N-(4-bromo-3-methylphenyl)-3-N-(2,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963098
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-(2,6-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112967056
5-N-(3-bromo-4-methylphenyl)-3-N-(2,6-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112967040
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
3-N-(2,3-dichlorophenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112969089

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-bromo-3-methylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(4-bromo-3-methylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine (CID 112969073) is 3-N-(4-bromo-3-methylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(4-bromo-3-methylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(4-bromo-3-methylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine is Cc1cc(Nc2nncc(Nc3cccc(F)c3)n2)ccc1Br.
What is the InChIKey of 3-N-(4-bromo-3-methylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is APAGJDYGOMRLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFN5/c1-10-7-13(5-6-14(10)17)21-16-22-15(9-19-23-16)20-12-4-2-3-11(18)8-12/h2-9H,1H3,(H2,20,21,22,23).
What are the key properties of 3-N-(4-bromo-3-methylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine?
3-N-(4-bromo-3-methylphenyl)-5-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 3-N-(4-bromo-3-methylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112969073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).