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

C16H16N6 — CID 112951894

IUPAC3-N-(4-methylphenyl)-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
SMILESCc1ccc(Nc2nncc(NCc3ccccn3)n2)cc1
InChIInChI=1S/C16H16N6/c1-12-5-7-13(8-6-12)20-16-21-15(11-19-22-16)18-10-14-4-2-3-9-17-14/h2-9,11H,10H2,1H3,(H2,18,20,21,22)
InChIKeyJXQGXVFPUNUFER-UHFFFAOYSA-N
MW292.35 g/mol
LogP2.93
Rot. Bonds5

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

3-N-(4-methylphenyl)-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112951894) has the molecular formula C16H16N6 and a molecular weight of 292.35 g/mol. Its IUPAC name is 3-N-(4-methylphenyl)-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(4-methylphenyl)-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
PubChem CID112951894
Molecular FormulaC16H16N6
Molecular Weight292.35 g/mol
Exact Mass292.14
IUPAC Name3-N-(4-methylphenyl)-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
SMILESCc1ccc(Nc2nncc(NCc3ccccn3)n2)cc1
InChIInChI=1S/C16H16N6/c1-12-5-7-13(8-6-12)20-16-21-15(11-19-22-16)18-10-14-4-2-3-9-17-14/h2-9,11H,10H2,1H3,(H2,18,20,21,22)
InChIKeyJXQGXVFPUNUFER-UHFFFAOYSA-N
XLogP2.93
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-N-[(4-methylphenyl)methyl]-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112948548
3-N-(2,5-dimethylphenyl)-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112951899
5-N-(pyridin-2-ylmethyl)-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112951910
3-N-(2-bromo-4-methylphenyl)-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112951966
3-N-pentyl-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112951881
3-N-[2-(dimethylamino)ethyl]-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944912
5-N-[(4-chlorophenyl)methyl]-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112950465
6-methyl-2-N-phenyl-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112919143
5-N-butyl-3-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112939963
6-methyl-2-N-(4-propan-2-ylphenyl)-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112919161
2-N-(4-bromophenyl)-6-methyl-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112919180
5-N-(3-fluorophenyl)-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952121

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-methylphenyl)-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(4-methylphenyl)-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine (CID 112951894) is 3-N-(4-methylphenyl)-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(4-methylphenyl)-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(4-methylphenyl)-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine is Cc1ccc(Nc2nncc(NCc3ccccn3)n2)cc1.
What is the InChIKey of 3-N-(4-methylphenyl)-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is JXQGXVFPUNUFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6/c1-12-5-7-13(8-6-12)20-16-21-15(11-19-22-16)18-10-14-4-2-3-9-17-14/h2-9,11H,10H2,1H3,(H2,18,20,21,22).
What are the key properties of 3-N-(4-methylphenyl)-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
3-N-(4-methylphenyl)-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 292.35 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-methylphenyl)-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112951894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).