3-(4,6-diamino-1,3,5-triazin-2-yl)propanenitrile

C6H8N6 — CID 20909

IUPAC3-(4,6-diamino-1,3,5-triazin-2-yl)propanenitrile
SMILESN#CCCc1nc(N)nc(N)n1
InChIInChI=1S/C6H8N6/c7-3-1-2-4-10-5(8)12-6(9)11-4/h1-2H2,(H4,8,9,10,11,12)
InChIKeyWKDLAFCZWQWJGY-UHFFFAOYSA-N
MW164.17 g/mol
LogP-0.51
Rot. Bonds2

About 3-(4,6-diamino-1,3,5-triazin-2-yl)propanenitrile

3-(4,6-diamino-1,3,5-triazin-2-yl)propanenitrile (PubChem CID 20909) has the molecular formula C6H8N6 and a molecular weight of 164.17 g/mol. Its IUPAC name is 3-(4,6-diamino-1,3,5-triazin-2-yl)propanenitrile.

Molecular Properties

Compound Name3-(4,6-diamino-1,3,5-triazin-2-yl)propanenitrile
PubChem CID20909
Molecular FormulaC6H8N6
Molecular Weight164.17 g/mol
Exact Mass164.08
IUPAC Name3-(4,6-diamino-1,3,5-triazin-2-yl)propanenitrile
SMILESN#CCCc1nc(N)nc(N)n1
InChIInChI=1S/C6H8N6/c7-3-1-2-4-10-5(8)12-6(9)11-4/h1-2H2,(H4,8,9,10,11,12)
InChIKeyWKDLAFCZWQWJGY-UHFFFAOYSA-N
XLogP-0.51
TPSA114.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.17
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4,6-diamino-1,3,5-triazin-2-yl)propanenitrile?
The IUPAC name of 3-(4,6-diamino-1,3,5-triazin-2-yl)propanenitrile (CID 20909) is 3-(4,6-diamino-1,3,5-triazin-2-yl)propanenitrile.
What is the SMILES notation for 3-(4,6-diamino-1,3,5-triazin-2-yl)propanenitrile?
The canonical SMILES for 3-(4,6-diamino-1,3,5-triazin-2-yl)propanenitrile is N#CCCc1nc(N)nc(N)n1.
What is the InChIKey of 3-(4,6-diamino-1,3,5-triazin-2-yl)propanenitrile?
The InChIKey is WKDLAFCZWQWJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N6/c7-3-1-2-4-10-5(8)12-6(9)11-4/h1-2H2,(H4,8,9,10,11,12).
What are the key properties of 3-(4,6-diamino-1,3,5-triazin-2-yl)propanenitrile?
3-(4,6-diamino-1,3,5-triazin-2-yl)propanenitrile has a molecular weight of 164.17 g/mol, XLogP of -0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-diamino-1,3,5-triazin-2-yl)propanenitrile is sourced from PubChem (CID 20909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).