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

C16H15BrN6 — CID 112951966

IUPAC3-N-(2-bromo-4-methylphenyl)-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
SMILESCc1ccc(Nc2nncc(NCc3ccccn3)n2)c(Br)c1
InChIInChI=1S/C16H15BrN6/c1-11-5-6-14(13(17)8-11)21-16-22-15(10-20-23-16)19-9-12-4-2-3-7-18-12/h2-8,10H,9H2,1H3,(H2,19,21,22,23)
InChIKeyQWSMCZVFWCIPTQ-UHFFFAOYSA-N
MW371.24 g/mol
LogP3.69
Rot. Bonds5

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

3-N-(2-bromo-4-methylphenyl)-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112951966) has the molecular formula C16H15BrN6 and a molecular weight of 371.24 g/mol. Its IUPAC name is 3-N-(2-bromo-4-methylphenyl)-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(2-bromo-4-methylphenyl)-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
PubChem CID112951966
Molecular FormulaC16H15BrN6
Molecular Weight371.24 g/mol
Exact Mass370.05
IUPAC Name3-N-(2-bromo-4-methylphenyl)-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
SMILESCc1ccc(Nc2nncc(NCc3ccccn3)n2)c(Br)c1
InChIInChI=1S/C16H15BrN6/c1-11-5-6-14(13(17)8-11)21-16-22-15(10-20-23-16)19-9-12-4-2-3-7-18-12/h2-8,10H,9H2,1H3,(H2,19,21,22,23)
InChIKeyQWSMCZVFWCIPTQ-UHFFFAOYSA-N
XLogP3.69
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.24
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-N-(2,5-dimethylphenyl)-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112951899
3-N-(4-methylphenyl)-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112951894
3-N-(2-bromo-4-methylphenyl)-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952596
5-N-(pyridin-2-ylmethyl)-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112951910
5-N-[(4-methylphenyl)methyl]-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112948548
3-N-(2-bromo-4-methylphenyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952907
3-N-(2-bromophenyl)-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948672
3-N-(2-bromo-4-methylphenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112938854
3-N-(2-bromo-4-methylphenyl)-5-N-(2,6-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112969198
5-N-benzyl-3-N-(2,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112947589
2-(2-bromo-4-methylanilino)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
CID 109258637
5-N-(2-bromo-4-methylphenyl)-3-N-(2,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963784

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-bromo-4-methylphenyl)-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(2-bromo-4-methylphenyl)-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine (CID 112951966) is 3-N-(2-bromo-4-methylphenyl)-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(2-bromo-4-methylphenyl)-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(2-bromo-4-methylphenyl)-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine is Cc1ccc(Nc2nncc(NCc3ccccn3)n2)c(Br)c1.
What is the InChIKey of 3-N-(2-bromo-4-methylphenyl)-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is QWSMCZVFWCIPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN6/c1-11-5-6-14(13(17)8-11)21-16-22-15(10-20-23-16)19-9-12-4-2-3-7-18-12/h2-8,10H,9H2,1H3,(H2,19,21,22,23).
What are the key properties of 3-N-(2-bromo-4-methylphenyl)-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
3-N-(2-bromo-4-methylphenyl)-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 371.24 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-bromo-4-methylphenyl)-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112951966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).