4,7,12-triazatricyclo[9.4.0.02,7]pentadeca-1,3,5,8,10,12,14-heptaene

C12H9N3 — CID 139642041

IUPAC4,7,12-triazatricyclo[9.4.0.02,7]pentadeca-1,3,5,8,10,12,14-heptaene
SMILESC1=CN2C=CN=CC2=c2cccnc2=C1
InChIInChI=1S/C12H9N3/c1-3-10-11(14-5-1)4-2-7-15-8-6-13-9-12(10)15/h1-9H
InChIKeyMBWVWTWMGYICFD-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.36
Rot. Bonds

About 4,7,12-triazatricyclo[9.4.0.02,7]pentadeca-1,3,5,8,10,12,14-heptaene

4,7,12-triazatricyclo[9.4.0.02,7]pentadeca-1,3,5,8,10,12,14-heptaene (PubChem CID 139642041) has the molecular formula C12H9N3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 4,7,12-triazatricyclo[9.4.0.02,7]pentadeca-1,3,5,8,10,12,14-heptaene.

Molecular Properties

Compound Name4,7,12-triazatricyclo[9.4.0.02,7]pentadeca-1,3,5,8,10,12,14-heptaene
PubChem CID139642041
Molecular FormulaC12H9N3
Molecular Weight195.22 g/mol
Exact Mass195.08
IUPAC Name4,7,12-triazatricyclo[9.4.0.02,7]pentadeca-1,3,5,8,10,12,14-heptaene
SMILESC1=CN2C=CN=CC2=c2cccnc2=C1
InChIInChI=1S/C12H9N3/c1-3-10-11(14-5-1)4-2-7-15-8-6-13-9-12(10)15/h1-9H
InChIKeyMBWVWTWMGYICFD-UHFFFAOYSA-N
XLogP0.36
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,7,12-triazatricyclo[9.4.0.02,7]pentadeca-1,3,5,8,10,12,14-heptaene?
The IUPAC name of 4,7,12-triazatricyclo[9.4.0.02,7]pentadeca-1,3,5,8,10,12,14-heptaene (CID 139642041) is 4,7,12-triazatricyclo[9.4.0.02,7]pentadeca-1,3,5,8,10,12,14-heptaene.
What is the SMILES notation for 4,7,12-triazatricyclo[9.4.0.02,7]pentadeca-1,3,5,8,10,12,14-heptaene?
The canonical SMILES for 4,7,12-triazatricyclo[9.4.0.02,7]pentadeca-1,3,5,8,10,12,14-heptaene is C1=CN2C=CN=CC2=c2cccnc2=C1.
What is the InChIKey of 4,7,12-triazatricyclo[9.4.0.02,7]pentadeca-1,3,5,8,10,12,14-heptaene?
The InChIKey is MBWVWTWMGYICFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3/c1-3-10-11(14-5-1)4-2-7-15-8-6-13-9-12(10)15/h1-9H.
What are the key properties of 4,7,12-triazatricyclo[9.4.0.02,7]pentadeca-1,3,5,8,10,12,14-heptaene?
4,7,12-triazatricyclo[9.4.0.02,7]pentadeca-1,3,5,8,10,12,14-heptaene has a molecular weight of 195.22 g/mol, XLogP of 0.36, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,12-triazatricyclo[9.4.0.02,7]pentadeca-1,3,5,8,10,12,14-heptaene is sourced from PubChem (CID 139642041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).