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

C16H16N6 — CID 112947704

IUPAC3-N-benzyl-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
SMILESc1ccc(CNc2nncc(NCc3ccncc3)n2)cc1
InChIInChI=1S/C16H16N6/c1-2-4-13(5-3-1)11-19-16-21-15(12-20-22-16)18-10-14-6-8-17-9-7-14/h1-9,12H,10-11H2,(H2,18,19,21,22)
InChIKeyXOSUYSHXFYLWOJ-UHFFFAOYSA-N
MW292.35 g/mol
LogP2.49
Rot. Bonds6

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

3-N-benzyl-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112947704) has the molecular formula C16H16N6 and a molecular weight of 292.35 g/mol. Its IUPAC name is 3-N-benzyl-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-benzyl-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
PubChem CID112947704
Molecular FormulaC16H16N6
Molecular Weight292.35 g/mol
Exact Mass292.14
IUPAC Name3-N-benzyl-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
SMILESc1ccc(CNc2nncc(NCc3ccncc3)n2)cc1
InChIInChI=1S/C16H16N6/c1-2-4-13(5-3-1)11-19-16-21-15(12-20-22-16)18-10-14-6-8-17-9-7-14/h1-9,12H,10-11H2,(H2,18,19,21,22)
InChIKeyXOSUYSHXFYLWOJ-UHFFFAOYSA-N
XLogP2.49
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-N-prop-2-enyl-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112939713
3-N-(2-fluorophenyl)-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952545
5-N-benzyl-3-N-prop-2-enyl-1,2,4-triazine-3,5-diamine
CID 112939697
5-N-butyl-3-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112939909
3-N-(4-tert-butylphenyl)-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952544
3-N-(2,3-dimethylphenyl)-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952533
5-N-benzyl-3-N-(4-bromophenyl)-1,2,4-triazine-3,5-diamine
CID 112947619
5-N-benzyl-3-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112947608
5-N-[(4-methoxyphenyl)methyl]-3-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112951026
3-N-(2-methylpropyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112940492
3-N-[(2-fluorophenyl)methyl]-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112949707
3-N,5-N-bis(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952784

Frequently Asked Questions

What is the IUPAC name of 3-N-benzyl-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-benzyl-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine (CID 112947704) is 3-N-benzyl-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-benzyl-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-benzyl-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine is c1ccc(CNc2nncc(NCc3ccncc3)n2)cc1.
What is the InChIKey of 3-N-benzyl-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is XOSUYSHXFYLWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6/c1-2-4-13(5-3-1)11-19-16-21-15(12-20-22-16)18-10-14-6-8-17-9-7-14/h1-9,12H,10-11H2,(H2,18,19,21,22).
What are the key properties of 3-N-benzyl-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine?
3-N-benzyl-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 292.35 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-benzyl-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112947704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).