2,4,6-tri(imidazol-1-yl)-1,3,5-triazine

C12H9N9 — CID 15506144

IUPAC2,4,6-tri(imidazol-1-yl)-1,3,5-triazine
SMILESc1cn(-c2nc(-n3ccnc3)nc(-n3ccnc3)n2)cn1
InChIInChI=1S/C12H9N9/c1-4-19(7-13-1)10-16-11(20-5-2-14-8-20)18-12(17-10)21-6-3-15-9-21/h1-9H
InChIKeyXCGAYRKEBXJPJG-UHFFFAOYSA-N
MW279.27 g/mol
LogP0.43
Rot. Bonds3

About 2,4,6-tri(imidazol-1-yl)-1,3,5-triazine

2,4,6-tri(imidazol-1-yl)-1,3,5-triazine (PubChem CID 15506144) has the molecular formula C12H9N9 and a molecular weight of 279.27 g/mol. Its IUPAC name is 2,4,6-tri(imidazol-1-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2,4,6-tri(imidazol-1-yl)-1,3,5-triazine
PubChem CID15506144
Molecular FormulaC12H9N9
Molecular Weight279.27 g/mol
Exact Mass279.10
IUPAC Name2,4,6-tri(imidazol-1-yl)-1,3,5-triazine
SMILESc1cn(-c2nc(-n3ccnc3)nc(-n3ccnc3)n2)cn1
InChIInChI=1S/C12H9N9/c1-4-19(7-13-1)10-16-11(20-5-2-14-8-20)18-12(17-10)21-6-3-15-9-21/h1-9H
InChIKeyXCGAYRKEBXJPJG-UHFFFAOYSA-N
XLogP0.43
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tri(imidazol-1-yl)-1,3,5-triazine?
The IUPAC name of 2,4,6-tri(imidazol-1-yl)-1,3,5-triazine (CID 15506144) is 2,4,6-tri(imidazol-1-yl)-1,3,5-triazine.
What is the SMILES notation for 2,4,6-tri(imidazol-1-yl)-1,3,5-triazine?
The canonical SMILES for 2,4,6-tri(imidazol-1-yl)-1,3,5-triazine is c1cn(-c2nc(-n3ccnc3)nc(-n3ccnc3)n2)cn1.
What is the InChIKey of 2,4,6-tri(imidazol-1-yl)-1,3,5-triazine?
The InChIKey is XCGAYRKEBXJPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N9/c1-4-19(7-13-1)10-16-11(20-5-2-14-8-20)18-12(17-10)21-6-3-15-9-21/h1-9H.
What are the key properties of 2,4,6-tri(imidazol-1-yl)-1,3,5-triazine?
2,4,6-tri(imidazol-1-yl)-1,3,5-triazine has a molecular weight of 279.27 g/mol, XLogP of 0.43, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tri(imidazol-1-yl)-1,3,5-triazine is sourced from PubChem (CID 15506144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).