9-methyl-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene

C11H9N3S — CID 16742305

IUPAC9-methyl-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
SMILESCN1c2ccncc2Sc2ccncc21
InChIInChI=1S/C11H9N3S/c1-14-8-2-4-13-7-11(8)15-10-3-5-12-6-9(10)14/h2-7H,1H3
InChIKeyBSOSSPFXDBGTQT-UHFFFAOYSA-N
MW215.28 g/mol
LogP2.71
Rot. Bonds

About 9-methyl-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene

9-methyl-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene (PubChem CID 16742305) has the molecular formula C11H9N3S and a molecular weight of 215.28 g/mol. Its IUPAC name is 9-methyl-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene.

Molecular Properties

Compound Name9-methyl-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
PubChem CID16742305
Molecular FormulaC11H9N3S
Molecular Weight215.28 g/mol
Exact Mass215.05
IUPAC Name9-methyl-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
SMILESCN1c2ccncc2Sc2ccncc21
InChIInChI=1S/C11H9N3S/c1-14-8-2-4-13-7-11(8)15-10-3-5-12-6-9(10)14/h2-7H,1H3
InChIKeyBSOSSPFXDBGTQT-UHFFFAOYSA-N
XLogP2.71
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene?
The IUPAC name of 9-methyl-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene (CID 16742305) is 9-methyl-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene.
What is the SMILES notation for 9-methyl-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene?
The canonical SMILES for 9-methyl-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene is CN1c2ccncc2Sc2ccncc21.
What is the InChIKey of 9-methyl-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene?
The InChIKey is BSOSSPFXDBGTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3S/c1-14-8-2-4-13-7-11(8)15-10-3-5-12-6-9(10)14/h2-7H,1H3.
What are the key properties of 9-methyl-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene?
9-methyl-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene has a molecular weight of 215.28 g/mol, XLogP of 2.71, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene is sourced from PubChem (CID 16742305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).