7-thia-2,4,5,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene

C7H4N4S — CID 169106391

IUPAC7-thia-2,4,5,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene
SMILESc1cnc2sc3nncn3c2c1
InChIInChI=1S/C7H4N4S/c1-2-5-6(8-3-1)12-7-10-9-4-11(5)7/h1-4H
InChIKeyBWUXIJDVEDHHRT-UHFFFAOYSA-N
MW176.20 g/mol
LogP1.34
Rot. Bonds

About 7-thia-2,4,5,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene

7-thia-2,4,5,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene (PubChem CID 169106391) has the molecular formula C7H4N4S and a molecular weight of 176.20 g/mol. Its IUPAC name is 7-thia-2,4,5,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene.

Molecular Properties

Compound Name7-thia-2,4,5,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene
PubChem CID169106391
Molecular FormulaC7H4N4S
Molecular Weight176.20 g/mol
Exact Mass176.02
IUPAC Name7-thia-2,4,5,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene
SMILESc1cnc2sc3nncn3c2c1
InChIInChI=1S/C7H4N4S/c1-2-5-6(8-3-1)12-7-10-9-4-11(5)7/h1-4H
InChIKeyBWUXIJDVEDHHRT-UHFFFAOYSA-N
XLogP1.34
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.20
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-thia-2,4,5,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene?
The IUPAC name of 7-thia-2,4,5,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene (CID 169106391) is 7-thia-2,4,5,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene.
What is the SMILES notation for 7-thia-2,4,5,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene?
The canonical SMILES for 7-thia-2,4,5,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene is c1cnc2sc3nncn3c2c1.
What is the InChIKey of 7-thia-2,4,5,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene?
The InChIKey is BWUXIJDVEDHHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N4S/c1-2-5-6(8-3-1)12-7-10-9-4-11(5)7/h1-4H.
What are the key properties of 7-thia-2,4,5,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene?
7-thia-2,4,5,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene has a molecular weight of 176.20 g/mol, XLogP of 1.34, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-thia-2,4,5,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene is sourced from PubChem (CID 169106391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).