4-phenyl-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaene

C16H11N3S — CID 11288925

IUPAC4-phenyl-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaene
SMILESc1ccc(-c2ncc3c(n2)-c2cccnc2SC3)cc1
InChIInChI=1S/C16H11N3S/c1-2-5-11(6-3-1)15-18-9-12-10-20-16-13(14(12)19-15)7-4-8-17-16/h1-9H,10H2
InChIKeyZGTPJYNFEKPHPY-UHFFFAOYSA-N
MW277.35 g/mol
LogP3.81
Rot. Bonds1

About 4-phenyl-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaene

4-phenyl-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaene (PubChem CID 11288925) has the molecular formula C16H11N3S and a molecular weight of 277.35 g/mol. Its IUPAC name is 4-phenyl-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaene.

Molecular Properties

Compound Name4-phenyl-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaene
PubChem CID11288925
Molecular FormulaC16H11N3S
Molecular Weight277.35 g/mol
Exact Mass277.07
IUPAC Name4-phenyl-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaene
SMILESc1ccc(-c2ncc3c(n2)-c2cccnc2SC3)cc1
InChIInChI=1S/C16H11N3S/c1-2-5-11(6-3-1)15-18-9-12-10-20-16-13(14(12)19-15)7-4-8-17-16/h1-9H,10H2
InChIKeyZGTPJYNFEKPHPY-UHFFFAOYSA-N
XLogP3.81
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaene?
The IUPAC name of 4-phenyl-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaene (CID 11288925) is 4-phenyl-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaene.
What is the SMILES notation for 4-phenyl-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaene?
The canonical SMILES for 4-phenyl-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaene is c1ccc(-c2ncc3c(n2)-c2cccnc2SC3)cc1.
What is the InChIKey of 4-phenyl-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaene?
The InChIKey is ZGTPJYNFEKPHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3S/c1-2-5-11(6-3-1)15-18-9-12-10-20-16-13(14(12)19-15)7-4-8-17-16/h1-9H,10H2.
What are the key properties of 4-phenyl-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaene?
4-phenyl-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaene has a molecular weight of 277.35 g/mol, XLogP of 3.81, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaene is sourced from PubChem (CID 11288925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).