10-phenyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C13H8N4S — CID 12689849

IUPAC10-phenyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESc1ccc(-c2nnn3c2ncc2sccc23)cc1
InChIInChI=1S/C13H8N4S/c1-2-4-9(5-3-1)12-13-14-8-11-10(6-7-18-11)17(13)16-15-12/h1-8H
InChIKeyFZDSVTFZDAGIJP-UHFFFAOYSA-N
MW252.30 g/mol
LogP3.01
Rot. Bonds1

About 10-phenyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

10-phenyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 12689849) has the molecular formula C13H8N4S and a molecular weight of 252.30 g/mol. Its IUPAC name is 10-phenyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name10-phenyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID12689849
Molecular FormulaC13H8N4S
Molecular Weight252.30 g/mol
Exact Mass252.05
IUPAC Name10-phenyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESc1ccc(-c2nnn3c2ncc2sccc23)cc1
InChIInChI=1S/C13H8N4S/c1-2-4-9(5-3-1)12-13-14-8-11-10(6-7-18-11)17(13)16-15-12/h1-8H
InChIKeyFZDSVTFZDAGIJP-UHFFFAOYSA-N
XLogP3.01
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 10-phenyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The IUPAC name of 10-phenyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 12689849) is 10-phenyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.
What is the SMILES notation for 10-phenyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for 10-phenyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is c1ccc(-c2nnn3c2ncc2sccc23)cc1.
What is the InChIKey of 10-phenyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is FZDSVTFZDAGIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4S/c1-2-4-9(5-3-1)12-13-14-8-11-10(6-7-18-11)17(13)16-15-12/h1-8H.
What are the key properties of 10-phenyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
10-phenyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 252.30 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-phenyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 12689849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).