7-bromo-N-(1,3,4-thiadiazol-2-yl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine

C11H8BrN7S — CID 172827473

IUPAC7-bromo-N-(1,3,4-thiadiazol-2-yl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine
SMILESBrc1cc2cnc(=Nc3nncs3)nc-2n2c1NCC2
InChIInChI=1S/C11H8BrN7S/c12-7-3-6-4-14-10(17-11-18-15-5-20-11)16-8(6)19-2-1-13-9(7)19/h3-5,13H,1-2H2
InChIKeyLEUXPISZSDDLLI-UHFFFAOYSA-N
MW350.21 g/mol
LogP1.65
Rot. Bonds1

About 7-bromo-N-(1,3,4-thiadiazol-2-yl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine

7-bromo-N-(1,3,4-thiadiazol-2-yl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine (PubChem CID 172827473) has the molecular formula C11H8BrN7S and a molecular weight of 350.21 g/mol. Its IUPAC name is 7-bromo-N-(1,3,4-thiadiazol-2-yl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine.

Molecular Properties

Compound Name7-bromo-N-(1,3,4-thiadiazol-2-yl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine
PubChem CID172827473
Molecular FormulaC11H8BrN7S
Molecular Weight350.21 g/mol
Exact Mass348.97
IUPAC Name7-bromo-N-(1,3,4-thiadiazol-2-yl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine
SMILESBrc1cc2cnc(=Nc3nncs3)nc-2n2c1NCC2
InChIInChI=1S/C11H8BrN7S/c12-7-3-6-4-14-10(17-11-18-15-5-20-11)16-8(6)19-2-1-13-9(7)19/h3-5,13H,1-2H2
InChIKeyLEUXPISZSDDLLI-UHFFFAOYSA-N
XLogP1.65
TPSA80.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-bromo-N-(1,3,4-thiadiazol-2-yl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine 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 7-bromo-N-(1,3,4-thiadiazol-2-yl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine?
The IUPAC name of 7-bromo-N-(1,3,4-thiadiazol-2-yl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine (CID 172827473) is 7-bromo-N-(1,3,4-thiadiazol-2-yl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine.
What is the SMILES notation for 7-bromo-N-(1,3,4-thiadiazol-2-yl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine?
The canonical SMILES for 7-bromo-N-(1,3,4-thiadiazol-2-yl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine is Brc1cc2cnc(=Nc3nncs3)nc-2n2c1NCC2.
What is the InChIKey of 7-bromo-N-(1,3,4-thiadiazol-2-yl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine?
The InChIKey is LEUXPISZSDDLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrN7S/c12-7-3-6-4-14-10(17-11-18-15-5-20-11)16-8(6)19-2-1-13-9(7)19/h3-5,13H,1-2H2.
What are the key properties of 7-bromo-N-(1,3,4-thiadiazol-2-yl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine?
7-bromo-N-(1,3,4-thiadiazol-2-yl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine has a molecular weight of 350.21 g/mol, XLogP of 1.65, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-(1,3,4-thiadiazol-2-yl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine is sourced from PubChem (CID 172827473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).