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

C16H13BrClN5 — CID 112965707

IUPAC3-N-(3-bromo-4-methylphenyl)-5-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1ccc(Nc2nncc(Nc3ccccc3Cl)n2)cc1Br
InChIInChI=1S/C16H13BrClN5/c1-10-6-7-11(8-12(10)17)20-16-22-15(9-19-23-16)21-14-5-3-2-4-13(14)18/h2-9H,1H3,(H2,20,21,22,23)
InChIKeyOIBUFISRBDRZOT-UHFFFAOYSA-N
MW390.67 g/mol
LogP5.08
Rot. Bonds4

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

3-N-(3-bromo-4-methylphenyl)-5-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112965707) has the molecular formula C16H13BrClN5 and a molecular weight of 390.67 g/mol. Its IUPAC name is 3-N-(3-bromo-4-methylphenyl)-5-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(3-bromo-4-methylphenyl)-5-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112965707
Molecular FormulaC16H13BrClN5
Molecular Weight390.67 g/mol
Exact Mass389.00
IUPAC Name3-N-(3-bromo-4-methylphenyl)-5-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1ccc(Nc2nncc(Nc3ccccc3Cl)n2)cc1Br
InChIInChI=1S/C16H13BrClN5/c1-10-6-7-11(8-12(10)17)20-16-22-15(9-19-23-16)21-14-5-3-2-4-13(14)18/h2-9H,1H3,(H2,20,21,22,23)
InChIKeyOIBUFISRBDRZOT-UHFFFAOYSA-N
XLogP5.08
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.67
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-N-(2-chlorophenyl)-3-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963400
3-N-(3-bromo-4-methylphenyl)-5-N-(2-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964001
3-N-(3-bromophenyl)-5-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965741
3-N-(4-bromo-2-methylphenyl)-5-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965743
5-N-(2-bromophenyl)-3-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965815
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-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112967033
3-N-(3-bromo-4-methylphenyl)-5-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine
CID 112967058
3-N-(3-bromo-4-methylphenyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952870
5-N-(3-bromo-4-methylphenyl)-3-N-(2,6-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112967040
3-N-(2-bromophenyl)-5-N-(3-chloro-2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112966177
5-N-(3-chloro-4-methylphenyl)-3-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963577

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-bromo-4-methylphenyl)-5-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(3-bromo-4-methylphenyl)-5-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine (CID 112965707) is 3-N-(3-bromo-4-methylphenyl)-5-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(3-bromo-4-methylphenyl)-5-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(3-bromo-4-methylphenyl)-5-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine is Cc1ccc(Nc2nncc(Nc3ccccc3Cl)n2)cc1Br.
What is the InChIKey of 3-N-(3-bromo-4-methylphenyl)-5-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is OIBUFISRBDRZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClN5/c1-10-6-7-11(8-12(10)17)20-16-22-15(9-19-23-16)21-14-5-3-2-4-13(14)18/h2-9H,1H3,(H2,20,21,22,23).
What are the key properties of 3-N-(3-bromo-4-methylphenyl)-5-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine?
3-N-(3-bromo-4-methylphenyl)-5-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 390.67 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-bromo-4-methylphenyl)-5-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112965707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).