3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene

C8H6N4 — CID 58518078

IUPAC3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene
SMILESc1cc2c3nncn3ccn2c1
InChIInChI=1S/C8H6N4/c1-2-7-8-10-9-6-12(8)5-4-11(7)3-1/h1-6H
InChIKeyOLMLCGWOLDMZCR-UHFFFAOYSA-N
MW158.16 g/mol
LogP0.98
Rot. Bonds

About 3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene

3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene (PubChem CID 58518078) has the molecular formula C8H6N4 and a molecular weight of 158.16 g/mol. Its IUPAC name is 3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene.

Molecular Properties

Compound Name3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene
PubChem CID58518078
Molecular FormulaC8H6N4
Molecular Weight158.16 g/mol
Exact Mass158.06
IUPAC Name3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene
SMILESc1cc2c3nncn3ccn2c1
InChIInChI=1S/C8H6N4/c1-2-7-8-10-9-6-12(8)5-4-11(7)3-1/h1-6H
InChIKeyOLMLCGWOLDMZCR-UHFFFAOYSA-N
XLogP0.98
TPSA34.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.16
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1,2,4]triazolo[4,3-a]pyridin-8-amine;dihydrochloride
CID 155978316
8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 55267549
[1,2,4]triazolo[4,3-a]pyridine-8-carbaldehyde
CID 82417710
N'-hydroxy-[1,2,4]triazolo[4,3-a]pyridine-8-carboximidamide
CID 83874676
[1,2,4]triazolo[4,3-a]pyridine-8-carboximidamide
CID 83873031
2-amino-2-([1,2,4]triazolo[4,3-a]pyridin-8-yl)acetic acid
CID 83877948
8-(3-methylimidazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine
CID 68510837
3-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-8-yl)butan-1-amine
CID 83882087
pyrrolo[1,2-d][1,2,4]triazepin-5-one
CID 141113797
4-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-8-yl)-1H-1,2,4-triazole-5-thione
CID 121315359
8-iodo-7-methyl-[1,2,4]triazolo[4,3-a]pyridine
CID 155239872
CID 58518077
CID 58518077

Frequently Asked Questions

What is the IUPAC name of 3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene?
The IUPAC name of 3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene (CID 58518078) is 3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene.
What is the SMILES notation for 3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene?
The canonical SMILES for 3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene is c1cc2c3nncn3ccn2c1.
What is the InChIKey of 3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene?
The InChIKey is OLMLCGWOLDMZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4/c1-2-7-8-10-9-6-12(8)5-4-11(7)3-1/h1-6H.
What are the key properties of 3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene?
3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene has a molecular weight of 158.16 g/mol, XLogP of 0.98, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene is sourced from PubChem (CID 58518078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).