5-thia-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,6,11-tetraene

C7H6N4S — CID 122531072

IUPAC5-thia-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,6,11-tetraene
SMILESC1=NCCc2nc3scnn3c21
InChIInChI=1S/C7H6N4S/c1-2-8-3-6-5(1)10-7-11(6)9-4-12-7/h3-4H,1-2H2
InChIKeyCCZRCYZIDFGWRD-UHFFFAOYSA-N
MW178.22 g/mol
LogP0.77
Rot. Bonds

About 5-thia-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,6,11-tetraene

5-thia-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,6,11-tetraene (PubChem CID 122531072) has the molecular formula C7H6N4S and a molecular weight of 178.22 g/mol. Its IUPAC name is 5-thia-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,6,11-tetraene.

Molecular Properties

Compound Name5-thia-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,6,11-tetraene
PubChem CID122531072
Molecular FormulaC7H6N4S
Molecular Weight178.22 g/mol
Exact Mass178.03
IUPAC Name5-thia-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,6,11-tetraene
SMILESC1=NCCc2nc3scnn3c21
InChIInChI=1S/C7H6N4S/c1-2-8-3-6-5(1)10-7-11(6)9-4-12-7/h3-4H,1-2H2
InChIKeyCCZRCYZIDFGWRD-UHFFFAOYSA-N
XLogP0.77
TPSA42.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.22
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-thia-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,6,11-tetraene?
The IUPAC name of 5-thia-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,6,11-tetraene (CID 122531072) is 5-thia-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,6,11-tetraene.
What is the SMILES notation for 5-thia-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,6,11-tetraene?
The canonical SMILES for 5-thia-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,6,11-tetraene is C1=NCCc2nc3scnn3c21.
What is the InChIKey of 5-thia-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,6,11-tetraene?
The InChIKey is CCZRCYZIDFGWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4S/c1-2-8-3-6-5(1)10-7-11(6)9-4-12-7/h3-4H,1-2H2.
What are the key properties of 5-thia-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,6,11-tetraene?
5-thia-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,6,11-tetraene has a molecular weight of 178.22 g/mol, XLogP of 0.77, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-thia-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,6,11-tetraene is sourced from PubChem (CID 122531072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).