5-tert-butyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene

C11H15N5 — CID 141008302

IUPAC5-tert-butyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene
SMILESCC(C)(C)c1nnc2n1CCc1cn[nH]c1-2
InChIInChI=1S/C11H15N5/c1-11(2,3)10-15-14-9-8-7(6-12-13-8)4-5-16(9)10/h6H,4-5H2,1-3H3,(H,12,13)
InChIKeyKHNLMVAWBWZBAR-UHFFFAOYSA-N
MW217.28 g/mol
LogP1.52
Rot. Bonds

About 5-tert-butyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene

5-tert-butyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene (PubChem CID 141008302) has the molecular formula C11H15N5 and a molecular weight of 217.28 g/mol. Its IUPAC name is 5-tert-butyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene.

Molecular Properties

Compound Name5-tert-butyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene
PubChem CID141008302
Molecular FormulaC11H15N5
Molecular Weight217.28 g/mol
Exact Mass217.13
IUPAC Name5-tert-butyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene
SMILESCC(C)(C)c1nnc2n1CCc1cn[nH]c1-2
InChIInChI=1S/C11H15N5/c1-11(2,3)10-15-14-9-8-7(6-12-13-8)4-5-16(9)10/h6H,4-5H2,1-3H3,(H,12,13)
InChIKeyKHNLMVAWBWZBAR-UHFFFAOYSA-N
XLogP1.52
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.28
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene?
The IUPAC name of 5-tert-butyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene (CID 141008302) is 5-tert-butyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene.
What is the SMILES notation for 5-tert-butyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene?
The canonical SMILES for 5-tert-butyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene is CC(C)(C)c1nnc2n1CCc1cn[nH]c1-2.
What is the InChIKey of 5-tert-butyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene?
The InChIKey is KHNLMVAWBWZBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5/c1-11(2,3)10-15-14-9-8-7(6-12-13-8)4-5-16(9)10/h6H,4-5H2,1-3H3,(H,12,13).
What are the key properties of 5-tert-butyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene?
5-tert-butyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene has a molecular weight of 217.28 g/mol, XLogP of 1.52, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene is sourced from PubChem (CID 141008302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).