1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-4,6,8,10,12-pentaene

C9H8N4 — CID 68865416

IUPAC1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-4,6,8,10,12-pentaene
SMILESC1=CN2C(=CC3=CN=NCC32)C=N1
InChIInChI=1S/C9H8N4/c1-2-13-8(5-10-1)3-7-4-11-12-6-9(7)13/h1-5,9H,6H2
InChIKeyNPFWGMCBYIVSIJ-UHFFFAOYSA-N
MW172.19 g/mol
LogP1.46
Rot. Bonds

About 1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-4,6,8,10,12-pentaene

1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-4,6,8,10,12-pentaene (PubChem CID 68865416) has the molecular formula C9H8N4 and a molecular weight of 172.19 g/mol. Its IUPAC name is 1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-4,6,8,10,12-pentaene.

Molecular Properties

Compound Name1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-4,6,8,10,12-pentaene
PubChem CID68865416
Molecular FormulaC9H8N4
Molecular Weight172.19 g/mol
Exact Mass172.07
IUPAC Name1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-4,6,8,10,12-pentaene
SMILESC1=CN2C(=CC3=CN=NCC32)C=N1
InChIInChI=1S/C9H8N4/c1-2-13-8(5-10-1)3-7-4-11-12-6-9(7)13/h1-5,9H,6H2
InChIKeyNPFWGMCBYIVSIJ-UHFFFAOYSA-N
XLogP1.46
TPSA40.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.19
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-4,6,8,10,12-pentaene?
The IUPAC name of 1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-4,6,8,10,12-pentaene (CID 68865416) is 1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-4,6,8,10,12-pentaene.
What is the SMILES notation for 1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-4,6,8,10,12-pentaene?
The canonical SMILES for 1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-4,6,8,10,12-pentaene is C1=CN2C(=CC3=CN=NCC32)C=N1.
What is the InChIKey of 1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-4,6,8,10,12-pentaene?
The InChIKey is NPFWGMCBYIVSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4/c1-2-13-8(5-10-1)3-7-4-11-12-6-9(7)13/h1-5,9H,6H2.
What are the key properties of 1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-4,6,8,10,12-pentaene?
1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-4,6,8,10,12-pentaene has a molecular weight of 172.19 g/mol, XLogP of 1.46, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-4,6,8,10,12-pentaene is sourced from PubChem (CID 68865416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).