4-thia-2,7,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),2,5,9-tetraene

C8H8N4S — CID 176534912

IUPAC4-thia-2,7,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),2,5,9-tetraene
SMILESC1=CN2CC3=CNCN=C3N=C2S1
InChIInChI=1S/C8H8N4S/c1-2-13-8-11-7-6(4-12(1)8)3-9-5-10-7/h1-3,9H,4-5H2
InChIKeySLAUICLQNKRUAE-UHFFFAOYSA-N
MW192.25 g/mol
LogP0.72
Rot. Bonds

About 4-thia-2,7,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),2,5,9-tetraene

4-thia-2,7,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),2,5,9-tetraene (PubChem CID 176534912) has the molecular formula C8H8N4S and a molecular weight of 192.25 g/mol. Its IUPAC name is 4-thia-2,7,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),2,5,9-tetraene.

Molecular Properties

Compound Name4-thia-2,7,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),2,5,9-tetraene
PubChem CID176534912
Molecular FormulaC8H8N4S
Molecular Weight192.25 g/mol
Exact Mass192.05
IUPAC Name4-thia-2,7,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),2,5,9-tetraene
SMILESC1=CN2CC3=CNCN=C3N=C2S1
InChIInChI=1S/C8H8N4S/c1-2-13-8-11-7-6(4-12(1)8)3-9-5-10-7/h1-3,9H,4-5H2
InChIKeySLAUICLQNKRUAE-UHFFFAOYSA-N
XLogP0.72
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.25
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-thia-2,7,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),2,5,9-tetraene?
The IUPAC name of 4-thia-2,7,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),2,5,9-tetraene (CID 176534912) is 4-thia-2,7,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),2,5,9-tetraene.
What is the SMILES notation for 4-thia-2,7,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),2,5,9-tetraene?
The canonical SMILES for 4-thia-2,7,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),2,5,9-tetraene is C1=CN2CC3=CNCN=C3N=C2S1.
What is the InChIKey of 4-thia-2,7,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),2,5,9-tetraene?
The InChIKey is SLAUICLQNKRUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4S/c1-2-13-8-11-7-6(4-12(1)8)3-9-5-10-7/h1-3,9H,4-5H2.
What are the key properties of 4-thia-2,7,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),2,5,9-tetraene?
4-thia-2,7,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),2,5,9-tetraene has a molecular weight of 192.25 g/mol, XLogP of 0.72, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-thia-2,7,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),2,5,9-tetraene is sourced from PubChem (CID 176534912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).