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

C10H7N3S — CID 71355949

IUPAC2-thia-4,9,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
SMILESc1cnc2c(c1)Nc1ccncc1S2
InChIInChI=1S/C10H7N3S/c1-2-8-10(12-4-1)14-9-6-11-5-3-7(9)13-8/h1-6,13H
InChIKeyIONJPFYIUBPWQZ-UHFFFAOYSA-N
MW201.25 g/mol
LogP2.68
Rot. Bonds

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

2-thia-4,9,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene (PubChem CID 71355949) has the molecular formula C10H7N3S and a molecular weight of 201.25 g/mol. Its IUPAC name is 2-thia-4,9,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene.

Molecular Properties

Compound Name2-thia-4,9,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
PubChem CID71355949
Molecular FormulaC10H7N3S
Molecular Weight201.25 g/mol
Exact Mass201.04
IUPAC Name2-thia-4,9,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
SMILESc1cnc2c(c1)Nc1ccncc1S2
InChIInChI=1S/C10H7N3S/c1-2-8-10(12-4-1)14-9-6-11-5-3-7(9)13-8/h1-6,13H
InChIKeyIONJPFYIUBPWQZ-UHFFFAOYSA-N
XLogP2.68
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-thia-4,9,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene?
The IUPAC name of 2-thia-4,9,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene (CID 71355949) is 2-thia-4,9,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene.
What is the SMILES notation for 2-thia-4,9,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene?
The canonical SMILES for 2-thia-4,9,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene is c1cnc2c(c1)Nc1ccncc1S2.
What is the InChIKey of 2-thia-4,9,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene?
The InChIKey is IONJPFYIUBPWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3S/c1-2-8-10(12-4-1)14-9-6-11-5-3-7(9)13-8/h1-6,13H.
What are the key properties of 2-thia-4,9,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene?
2-thia-4,9,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene has a molecular weight of 201.25 g/mol, XLogP of 2.68, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thia-4,9,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene is sourced from PubChem (CID 71355949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).