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

C8H5N3S — CID 13169383

IUPAC7-thia-3,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene
SMILESc1cnc2sc3nc[nH]c3c2c1
InChIInChI=1S/C8H5N3S/c1-2-5-6-8(11-4-10-6)12-7(5)9-3-1/h1-4H,(H,10,11)
InChIKeyOXWZHKCWYGENPO-UHFFFAOYSA-N
MW175.22 g/mol
LogP2.17
Rot. Bonds

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

7-thia-3,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene (PubChem CID 13169383) has the molecular formula C8H5N3S and a molecular weight of 175.22 g/mol. Its IUPAC name is 7-thia-3,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene.

Molecular Properties

Compound Name7-thia-3,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene
PubChem CID13169383
Molecular FormulaC8H5N3S
Molecular Weight175.22 g/mol
Exact Mass175.02
IUPAC Name7-thia-3,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene
SMILESc1cnc2sc3nc[nH]c3c2c1
InChIInChI=1S/C8H5N3S/c1-2-5-6-8(11-4-10-6)12-7(5)9-3-1/h1-4H,(H,10,11)
InChIKeyOXWZHKCWYGENPO-UHFFFAOYSA-N
XLogP2.17
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.22
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-thia-3,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene?
The IUPAC name of 7-thia-3,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene (CID 13169383) is 7-thia-3,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene.
What is the SMILES notation for 7-thia-3,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene?
The canonical SMILES for 7-thia-3,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene is c1cnc2sc3nc[nH]c3c2c1.
What is the InChIKey of 7-thia-3,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene?
The InChIKey is OXWZHKCWYGENPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3S/c1-2-5-6-8(11-4-10-6)12-7(5)9-3-1/h1-4H,(H,10,11).
What are the key properties of 7-thia-3,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene?
7-thia-3,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene has a molecular weight of 175.22 g/mol, XLogP of 2.17, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-thia-3,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene is sourced from PubChem (CID 13169383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).