4,6,7,11-tetrazatricyclo[8.3.0.03,7]trideca-1,3,5,8,10,12-hexaene

C9H6N4 — CID 139686403

IUPAC4,6,7,11-tetrazatricyclo[8.3.0.03,7]trideca-1,3,5,8,10,12-hexaene
SMILESc1cc2cc3ncnn3ccc-2n1
InChIInChI=1S/C9H6N4/c1-3-10-8-2-4-13-9(5-7(1)8)11-6-12-13/h1-6H
InChIKeyXPHJPBUKHYFHES-UHFFFAOYSA-N
MW170.18 g/mol
LogP1.23
Rot. Bonds

About 4,6,7,11-tetrazatricyclo[8.3.0.03,7]trideca-1,3,5,8,10,12-hexaene

4,6,7,11-tetrazatricyclo[8.3.0.03,7]trideca-1,3,5,8,10,12-hexaene (PubChem CID 139686403) has the molecular formula C9H6N4 and a molecular weight of 170.18 g/mol. Its IUPAC name is 4,6,7,11-tetrazatricyclo[8.3.0.03,7]trideca-1,3,5,8,10,12-hexaene.

Molecular Properties

Compound Name4,6,7,11-tetrazatricyclo[8.3.0.03,7]trideca-1,3,5,8,10,12-hexaene
PubChem CID139686403
Molecular FormulaC9H6N4
Molecular Weight170.18 g/mol
Exact Mass170.06
IUPAC Name4,6,7,11-tetrazatricyclo[8.3.0.03,7]trideca-1,3,5,8,10,12-hexaene
SMILESc1cc2cc3ncnn3ccc-2n1
InChIInChI=1S/C9H6N4/c1-3-10-8-2-4-13-9(5-7(1)8)11-6-12-13/h1-6H
InChIKeyXPHJPBUKHYFHES-UHFFFAOYSA-N
XLogP1.23
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.18
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4,6,7,11-tetrazatricyclo[8.3.0.03,7]trideca-1,3,5,8,10,12-hexaene with MolForge

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Related Compounds

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CID 11128512
9H-[1,2,4]triazolo[1,5-a]azepine
CID 57200916
13-Methyl-4,5,7,13-tetrazatricyclo[8.3.0.03,7]trideca-1,3,5,8,10-pentaene
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iridium;10H-[1,2,4]triazolo[5,1-a]isoquinolin-10-ide
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iridium;10H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-10-ide
CID 58517814
7-isocyano-10H-[1,2,4]triazolo[5,1-a]isoquinolin-10-ide;platinum
CID 58517824
iridium;7-isocyano-10H-[1,2,4]triazolo[5,1-a]isoquinolin-10-ide
CID 58517983
platinum;10H-[1,2,4]triazolo[5,1-a]isoquinolin-10-ide
CID 58518017
5H-[1,2,4]triazolo[1,5-c][3]benzazepine
CID 88439719
5-ethenyl-1-[(1Z,3Z)-2-methylpenta-1,3-dienyl]-1,2,4-triazole
CID 88558971
5aH-[1,2,4]triazolo[3,4-c][1,4]benzodiazepine
CID 123744564
7,7-Dimethyl-[1,2,4]triazolo[1,5-a]azepine
CID 142321821

Frequently Asked Questions

What is the IUPAC name of 4,6,7,11-tetrazatricyclo[8.3.0.03,7]trideca-1,3,5,8,10,12-hexaene?
The IUPAC name of 4,6,7,11-tetrazatricyclo[8.3.0.03,7]trideca-1,3,5,8,10,12-hexaene (CID 139686403) is 4,6,7,11-tetrazatricyclo[8.3.0.03,7]trideca-1,3,5,8,10,12-hexaene.
What is the SMILES notation for 4,6,7,11-tetrazatricyclo[8.3.0.03,7]trideca-1,3,5,8,10,12-hexaene?
The canonical SMILES for 4,6,7,11-tetrazatricyclo[8.3.0.03,7]trideca-1,3,5,8,10,12-hexaene is c1cc2cc3ncnn3ccc-2n1.
What is the InChIKey of 4,6,7,11-tetrazatricyclo[8.3.0.03,7]trideca-1,3,5,8,10,12-hexaene?
The InChIKey is XPHJPBUKHYFHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4/c1-3-10-8-2-4-13-9(5-7(1)8)11-6-12-13/h1-6H.
What are the key properties of 4,6,7,11-tetrazatricyclo[8.3.0.03,7]trideca-1,3,5,8,10,12-hexaene?
4,6,7,11-tetrazatricyclo[8.3.0.03,7]trideca-1,3,5,8,10,12-hexaene has a molecular weight of 170.18 g/mol, XLogP of 1.23, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,7,11-tetrazatricyclo[8.3.0.03,7]trideca-1,3,5,8,10,12-hexaene is sourced from PubChem (CID 139686403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).