5-tert-butyl-[1,2,4]triazolo[4,3-a][1,3,5]triazine

C8H11N5 — CID 58332129

IUPAC5-tert-butyl-[1,2,4]triazolo[4,3-a][1,3,5]triazine
SMILESCC(C)(C)c1ncnc2nncn12
InChIInChI=1S/C8H11N5/c1-8(2,3)6-9-4-10-7-12-11-5-13(6)7/h4-5H,1-3H3
InChIKeyQGWHIMJKVQMYNH-UHFFFAOYSA-N
MW177.21 g/mol
LogP0.82
Rot. Bonds

About 5-tert-butyl-[1,2,4]triazolo[4,3-a][1,3,5]triazine

5-tert-butyl-[1,2,4]triazolo[4,3-a][1,3,5]triazine (PubChem CID 58332129) has the molecular formula C8H11N5 and a molecular weight of 177.21 g/mol. Its IUPAC name is 5-tert-butyl-[1,2,4]triazolo[4,3-a][1,3,5]triazine.

Molecular Properties

Compound Name5-tert-butyl-[1,2,4]triazolo[4,3-a][1,3,5]triazine
PubChem CID58332129
Molecular FormulaC8H11N5
Molecular Weight177.21 g/mol
Exact Mass177.10
IUPAC Name5-tert-butyl-[1,2,4]triazolo[4,3-a][1,3,5]triazine
SMILESCC(C)(C)c1ncnc2nncn12
InChIInChI=1S/C8H11N5/c1-8(2,3)6-9-4-10-7-12-11-5-13(6)7/h4-5H,1-3H3
InChIKeyQGWHIMJKVQMYNH-UHFFFAOYSA-N
XLogP0.82
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-[1,2,4]triazolo[4,3-a][1,3,5]triazine?
The IUPAC name of 5-tert-butyl-[1,2,4]triazolo[4,3-a][1,3,5]triazine (CID 58332129) is 5-tert-butyl-[1,2,4]triazolo[4,3-a][1,3,5]triazine.
What is the SMILES notation for 5-tert-butyl-[1,2,4]triazolo[4,3-a][1,3,5]triazine?
The canonical SMILES for 5-tert-butyl-[1,2,4]triazolo[4,3-a][1,3,5]triazine is CC(C)(C)c1ncnc2nncn12.
What is the InChIKey of 5-tert-butyl-[1,2,4]triazolo[4,3-a][1,3,5]triazine?
The InChIKey is QGWHIMJKVQMYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5/c1-8(2,3)6-9-4-10-7-12-11-5-13(6)7/h4-5H,1-3H3.
What are the key properties of 5-tert-butyl-[1,2,4]triazolo[4,3-a][1,3,5]triazine?
5-tert-butyl-[1,2,4]triazolo[4,3-a][1,3,5]triazine has a molecular weight of 177.21 g/mol, XLogP of 0.82, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-[1,2,4]triazolo[4,3-a][1,3,5]triazine is sourced from PubChem (CID 58332129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).