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

C13H19N5 — CID 172691869

IUPAC5-tert-butyl-10-ethyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,9-tetraene
SMILESCCc1[nH]nc2c1CCn1c-2nnc1C(C)(C)C
InChIInChI=1S/C13H19N5/c1-5-9-8-6-7-18-11(10(8)15-14-9)16-17-12(18)13(2,3)4/h5-7H2,1-4H3,(H,14,15)
InChIKeyBUBCCJVYIPBVJJ-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.08
Rot. Bonds1

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

5-tert-butyl-10-ethyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,9-tetraene (PubChem CID 172691869) has the molecular formula C13H19N5 and a molecular weight of 245.33 g/mol. Its IUPAC name is 5-tert-butyl-10-ethyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,9-tetraene.

Molecular Properties

Compound Name5-tert-butyl-10-ethyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,9-tetraene
PubChem CID172691869
Molecular FormulaC13H19N5
Molecular Weight245.33 g/mol
Exact Mass245.16
IUPAC Name5-tert-butyl-10-ethyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,9-tetraene
SMILESCCc1[nH]nc2c1CCn1c-2nnc1C(C)(C)C
InChIInChI=1S/C13H19N5/c1-5-9-8-6-7-18-11(10(8)15-14-9)16-17-12(18)13(2,3)4/h5-7H2,1-4H3,(H,14,15)
InChIKeyBUBCCJVYIPBVJJ-UHFFFAOYSA-N
XLogP2.08
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-10-ethyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,9-tetraene?
The IUPAC name of 5-tert-butyl-10-ethyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,9-tetraene (CID 172691869) is 5-tert-butyl-10-ethyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,9-tetraene.
What is the SMILES notation for 5-tert-butyl-10-ethyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,9-tetraene?
The canonical SMILES for 5-tert-butyl-10-ethyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,9-tetraene is CCc1[nH]nc2c1CCn1c-2nnc1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-10-ethyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,9-tetraene?
The InChIKey is BUBCCJVYIPBVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5/c1-5-9-8-6-7-18-11(10(8)15-14-9)16-17-12(18)13(2,3)4/h5-7H2,1-4H3,(H,14,15).
What are the key properties of 5-tert-butyl-10-ethyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,9-tetraene?
5-tert-butyl-10-ethyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,9-tetraene has a molecular weight of 245.33 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-10-ethyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,9-tetraene is sourced from PubChem (CID 172691869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).