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

C15H9N5O2S — CID 5246093

IUPAC9-(3-nitro-4-pyridinyl)-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
SMILESO=[N+]([O-])c1cnccc1N1c2ccncc2Sc2ccncc21
InChIInChI=1S/C15H9N5O2S/c21-20(22)12-7-16-4-1-10(12)19-11-2-5-18-9-15(11)23-14-3-6-17-8-13(14)19/h1-9H
InChIKeyGSUUKQUBTBRWRM-UHFFFAOYSA-N
MW323.34 g/mol
LogP3.71
Rot. Bonds2

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

9-(3-nitro-4-pyridinyl)-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene (PubChem CID 5246093) has the molecular formula C15H9N5O2S and a molecular weight of 323.34 g/mol. Its IUPAC name is 9-(3-nitro-4-pyridinyl)-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-(3-nitro-4-pyridinyl)-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
PubChem CID5246093
Molecular FormulaC15H9N5O2S
Molecular Weight323.34 g/mol
Exact Mass323.05
IUPAC Name9-(3-nitro-4-pyridinyl)-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
SMILESO=[N+]([O-])c1cnccc1N1c2ccncc2Sc2ccncc21
InChIInChI=1S/C15H9N5O2S/c21-20(22)12-7-16-4-1-10(12)19-11-2-5-18-9-15(11)23-14-3-6-17-8-13(14)19/h1-9H
InChIKeyGSUUKQUBTBRWRM-UHFFFAOYSA-N
XLogP3.71
TPSA85.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 9-(3-nitro-4-pyridinyl)-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-(3-nitro-4-pyridinyl)-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-(3-nitro-4-pyridinyl)-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene (CID 5246093) is 9-(3-nitro-4-pyridinyl)-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-(3-nitro-4-pyridinyl)-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-(3-nitro-4-pyridinyl)-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene is O=[N+]([O-])c1cnccc1N1c2ccncc2Sc2ccncc21.
What is the InChIKey of 9-(3-nitro-4-pyridinyl)-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene?
The InChIKey is GSUUKQUBTBRWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N5O2S/c21-20(22)12-7-16-4-1-10(12)19-11-2-5-18-9-15(11)23-14-3-6-17-8-13(14)19/h1-9H.
What are the key properties of 9-(3-nitro-4-pyridinyl)-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene?
9-(3-nitro-4-pyridinyl)-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 323.34 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-nitro-4-pyridinyl)-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 5246093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).