12-propan-2-yl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene

C13H17N3 — CID 23008413

IUPAC12-propan-2-yl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
SMILESCC(C)N1CCc2[nH]c3ccncc3c2C1
InChIInChI=1S/C13H17N3/c1-9(2)16-6-4-13-11(8-16)10-7-14-5-3-12(10)15-13/h3,5,7,9,15H,4,6,8H2,1-2H3
InChIKeyGKGUVUBJSWJMID-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.33
Rot. Bonds1

About 12-propan-2-yl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene

12-propan-2-yl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene (PubChem CID 23008413) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 12-propan-2-yl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene.

Molecular Properties

Compound Name12-propan-2-yl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
PubChem CID23008413
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name12-propan-2-yl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
SMILESCC(C)N1CCc2[nH]c3ccncc3c2C1
InChIInChI=1S/C13H17N3/c1-9(2)16-6-4-13-11(8-16)10-7-14-5-3-12(10)15-13/h3,5,7,9,15H,4,6,8H2,1-2H3
InChIKeyGKGUVUBJSWJMID-UHFFFAOYSA-N
XLogP2.33
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 12-propan-2-yl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?
The IUPAC name of 12-propan-2-yl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene (CID 23008413) is 12-propan-2-yl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene.
What is the SMILES notation for 12-propan-2-yl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?
The canonical SMILES for 12-propan-2-yl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene is CC(C)N1CCc2[nH]c3ccncc3c2C1.
What is the InChIKey of 12-propan-2-yl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?
The InChIKey is GKGUVUBJSWJMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3/c1-9(2)16-6-4-13-11(8-16)10-7-14-5-3-12(10)15-13/h3,5,7,9,15H,4,6,8H2,1-2H3.
What are the key properties of 12-propan-2-yl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?
12-propan-2-yl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene has a molecular weight of 215.30 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-propan-2-yl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene is sourced from PubChem (CID 23008413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).