2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

C8H5N5 — CID 149253961

IUPAC2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESc1cc2c(cn1)cnc1ncnn12
InChIInChI=1S/C8H5N5/c1-2-9-3-6-4-10-8-11-5-12-13(8)7(1)6/h1-5H
InChIKeyAQBYSNGUHLGCRO-UHFFFAOYSA-N
MW171.16 g/mol
LogP0.67
Rot. Bonds

About 2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (PubChem CID 149253961) has the molecular formula C8H5N5 and a molecular weight of 171.16 g/mol. Its IUPAC name is 2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.

Molecular Properties

Compound Name2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
PubChem CID149253961
Molecular FormulaC8H5N5
Molecular Weight171.16 g/mol
Exact Mass171.05
IUPAC Name2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESc1cc2c(cn1)cnc1ncnn12
InChIInChI=1S/C8H5N5/c1-2-9-3-6-4-10-8-11-5-12-13(8)7(1)6/h1-5H
InChIKeyAQBYSNGUHLGCRO-UHFFFAOYSA-N
XLogP0.67
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene with MolForge

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Related Compounds

2,3,5,7,13,14-hexazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),3,5,7,10,12,15-heptaene
CID 17228800
1-(dibromomethyl)pyrazolo[4,5-c]pyridine
CID 175797957
[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 2763474
N-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)isoquinolin-5-amine
CID 102918485
5-cyclohexyl-7-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 178156597
11-(2-sulfanylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 16653559
11-phenyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 25251742
7-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 58662406
1-methylpyrazolo[5,4-c]pyridine
CID 59421465
7-cyclopropyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1485500
11-(2-hydroxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 43864478
pyrido[4,3-d]pyrimidine;dihydrochloride
CID 57495363

Frequently Asked Questions

What is the IUPAC name of 2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The IUPAC name of 2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (CID 149253961) is 2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.
What is the SMILES notation for 2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The canonical SMILES for 2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is c1cc2c(cn1)cnc1ncnn12.
What is the InChIKey of 2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The InChIKey is AQBYSNGUHLGCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N5/c1-2-9-3-6-4-10-8-11-5-12-13(8)7(1)6/h1-5H.
What are the key properties of 2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene has a molecular weight of 171.16 g/mol, XLogP of 0.67, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is sourced from PubChem (CID 149253961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).