4,6,12-triazatricyclo[7.6.0.03,7]pentadeca-1(15),2,5,7,9,11,13-heptaene

C12H9N3 — CID 77499035

IUPAC4,6,12-triazatricyclo[7.6.0.03,7]pentadeca-1(15),2,5,7,9,11,13-heptaene
SMILESC1=C/N=C\C=c2cc3nc[nH]c3cc2=C1
InChIInChI=1S/C12H9N3/c1-2-9-6-11-12(15-8-14-11)7-10(9)3-5-13-4-1/h1-8H,(H,14,15)/b2-1?,4-1?,5-3?,9-2?,10-3?,13-4?,13-5-
InChIKeyJTTOXVWAJNTFIM-UJRRCQNLSA-N
MW195.22 g/mol
LogP0.72
Rot. Bonds

About 4,6,12-triazatricyclo[7.6.0.03,7]pentadeca-1(15),2,5,7,9,11,13-heptaene

4,6,12-triazatricyclo[7.6.0.03,7]pentadeca-1(15),2,5,7,9,11,13-heptaene (PubChem CID 77499035) has the molecular formula C12H9N3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 4,6,12-triazatricyclo[7.6.0.03,7]pentadeca-1(15),2,5,7,9,11,13-heptaene.

Molecular Properties

Compound Name4,6,12-triazatricyclo[7.6.0.03,7]pentadeca-1(15),2,5,7,9,11,13-heptaene
PubChem CID77499035
Molecular FormulaC12H9N3
Molecular Weight195.22 g/mol
Exact Mass195.08
IUPAC Name4,6,12-triazatricyclo[7.6.0.03,7]pentadeca-1(15),2,5,7,9,11,13-heptaene
SMILESC1=C/N=C\C=c2cc3nc[nH]c3cc2=C1
InChIInChI=1S/C12H9N3/c1-2-9-6-11-12(15-8-14-11)7-10(9)3-5-13-4-1/h1-8H,(H,14,15)/b2-1?,4-1?,5-3?,9-2?,10-3?,13-4?,13-5-
InChIKeyJTTOXVWAJNTFIM-UJRRCQNLSA-N
XLogP0.72
TPSA41.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,6,12-triazatricyclo[7.6.0.03,7]pentadeca-1(15),2,5,7,9,11,13-heptaene?
The IUPAC name of 4,6,12-triazatricyclo[7.6.0.03,7]pentadeca-1(15),2,5,7,9,11,13-heptaene (CID 77499035) is 4,6,12-triazatricyclo[7.6.0.03,7]pentadeca-1(15),2,5,7,9,11,13-heptaene.
What is the SMILES notation for 4,6,12-triazatricyclo[7.6.0.03,7]pentadeca-1(15),2,5,7,9,11,13-heptaene?
The canonical SMILES for 4,6,12-triazatricyclo[7.6.0.03,7]pentadeca-1(15),2,5,7,9,11,13-heptaene is C1=C/N=C\C=c2cc3nc[nH]c3cc2=C1.
What is the InChIKey of 4,6,12-triazatricyclo[7.6.0.03,7]pentadeca-1(15),2,5,7,9,11,13-heptaene?
The InChIKey is JTTOXVWAJNTFIM-UJRRCQNLSA-N. The full InChI is InChI=1S/C12H9N3/c1-2-9-6-11-12(15-8-14-11)7-10(9)3-5-13-4-1/h1-8H,(H,14,15)/b2-1?,4-1?,5-3?,9-2?,10-3?,13-4?,13-5-.
What are the key properties of 4,6,12-triazatricyclo[7.6.0.03,7]pentadeca-1(15),2,5,7,9,11,13-heptaene?
4,6,12-triazatricyclo[7.6.0.03,7]pentadeca-1(15),2,5,7,9,11,13-heptaene has a molecular weight of 195.22 g/mol, XLogP of 0.72, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,12-triazatricyclo[7.6.0.03,7]pentadeca-1(15),2,5,7,9,11,13-heptaene is sourced from PubChem (CID 77499035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).