1,3,11-triazatricyclo[7.4.0.02,7]trideca-4,6,8-triene

C10H13N3 — CID 70204855

IUPAC1,3,11-triazatricyclo[7.4.0.02,7]trideca-4,6,8-triene
SMILESC1=CNC2C(=C1)C=C1CNCCN12
InChIInChI=1S/C10H13N3/c1-2-8-6-9-7-11-4-5-13(9)10(8)12-3-1/h1-3,6,10-12H,4-5,7H2
InChIKeyJRQSMHWDPUSLCS-UHFFFAOYSA-N
MW175.24 g/mol
LogP0.16
Rot. Bonds

About 1,3,11-triazatricyclo[7.4.0.02,7]trideca-4,6,8-triene

1,3,11-triazatricyclo[7.4.0.02,7]trideca-4,6,8-triene (PubChem CID 70204855) has the molecular formula C10H13N3 and a molecular weight of 175.24 g/mol. Its IUPAC name is 1,3,11-triazatricyclo[7.4.0.02,7]trideca-4,6,8-triene.

Molecular Properties

Compound Name1,3,11-triazatricyclo[7.4.0.02,7]trideca-4,6,8-triene
PubChem CID70204855
Molecular FormulaC10H13N3
Molecular Weight175.24 g/mol
Exact Mass175.11
IUPAC Name1,3,11-triazatricyclo[7.4.0.02,7]trideca-4,6,8-triene
SMILESC1=CNC2C(=C1)C=C1CNCCN12
InChIInChI=1S/C10H13N3/c1-2-8-6-9-7-11-4-5-13(9)10(8)12-3-1/h1-3,6,10-12H,4-5,7H2
InChIKeyJRQSMHWDPUSLCS-UHFFFAOYSA-N
XLogP0.16
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.24
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3,11-triazatricyclo[7.4.0.02,7]trideca-4,6,8-triene?
The IUPAC name of 1,3,11-triazatricyclo[7.4.0.02,7]trideca-4,6,8-triene (CID 70204855) is 1,3,11-triazatricyclo[7.4.0.02,7]trideca-4,6,8-triene.
What is the SMILES notation for 1,3,11-triazatricyclo[7.4.0.02,7]trideca-4,6,8-triene?
The canonical SMILES for 1,3,11-triazatricyclo[7.4.0.02,7]trideca-4,6,8-triene is C1=CNC2C(=C1)C=C1CNCCN12.
What is the InChIKey of 1,3,11-triazatricyclo[7.4.0.02,7]trideca-4,6,8-triene?
The InChIKey is JRQSMHWDPUSLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3/c1-2-8-6-9-7-11-4-5-13(9)10(8)12-3-1/h1-3,6,10-12H,4-5,7H2.
What are the key properties of 1,3,11-triazatricyclo[7.4.0.02,7]trideca-4,6,8-triene?
1,3,11-triazatricyclo[7.4.0.02,7]trideca-4,6,8-triene has a molecular weight of 175.24 g/mol, XLogP of 0.16, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,11-triazatricyclo[7.4.0.02,7]trideca-4,6,8-triene is sourced from PubChem (CID 70204855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).