4-propan-2-yl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene

C13H17N3 — CID 115403204

IUPAC4-propan-2-yl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
SMILESCC(C)N1CCc2nc3ccccn3c2C1
InChIInChI=1S/C13H17N3/c1-10(2)15-8-6-11-12(9-15)16-7-4-3-5-13(16)14-11/h3-5,7,10H,6,8-9H2,1-2H3
InChIKeyWEFVPKXDORQNEG-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.10
Rot. Bonds1

About 4-propan-2-yl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene

4-propan-2-yl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene (PubChem CID 115403204) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 4-propan-2-yl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene.

Molecular Properties

Compound Name4-propan-2-yl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
PubChem CID115403204
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name4-propan-2-yl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
SMILESCC(C)N1CCc2nc3ccccn3c2C1
InChIInChI=1S/C13H17N3/c1-10(2)15-8-6-11-12(9-15)16-7-4-3-5-13(16)14-11/h3-5,7,10H,6,8-9H2,1-2H3
InChIKeyWEFVPKXDORQNEG-UHFFFAOYSA-N
XLogP2.10
TPSA20.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The IUPAC name of 4-propan-2-yl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene (CID 115403204) is 4-propan-2-yl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene.
What is the SMILES notation for 4-propan-2-yl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The canonical SMILES for 4-propan-2-yl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene is CC(C)N1CCc2nc3ccccn3c2C1.
What is the InChIKey of 4-propan-2-yl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The InChIKey is WEFVPKXDORQNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3/c1-10(2)15-8-6-11-12(9-15)16-7-4-3-5-13(16)14-11/h3-5,7,10H,6,8-9H2,1-2H3.
What are the key properties of 4-propan-2-yl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
4-propan-2-yl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene has a molecular weight of 215.30 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene is sourced from PubChem (CID 115403204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).