11-bromo-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraene-8-thione

C10H8BrN3S — CID 171566693

IUPAC11-bromo-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraene-8-thione
SMILESS=c1nc2n(c3cnc(Br)cc13)CCC2
InChIInChI=1S/C10H8BrN3S/c11-8-4-6-7(5-12-8)14-3-1-2-9(14)13-10(6)15/h4-5H,1-3H2
InChIKeyQTPLTMAKZQQUCN-UHFFFAOYSA-N
MW282.17 g/mol
LogP2.87
Rot. Bonds

About 11-bromo-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraene-8-thione

11-bromo-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraene-8-thione (PubChem CID 171566693) has the molecular formula C10H8BrN3S and a molecular weight of 282.17 g/mol. Its IUPAC name is 11-bromo-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraene-8-thione.

Molecular Properties

Compound Name11-bromo-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraene-8-thione
PubChem CID171566693
Molecular FormulaC10H8BrN3S
Molecular Weight282.17 g/mol
Exact Mass280.96
IUPAC Name11-bromo-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraene-8-thione
SMILESS=c1nc2n(c3cnc(Br)cc13)CCC2
InChIInChI=1S/C10H8BrN3S/c11-8-4-6-7(5-12-8)14-3-1-2-9(14)13-10(6)15/h4-5H,1-3H2
InChIKeyQTPLTMAKZQQUCN-UHFFFAOYSA-N
XLogP2.87
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.17
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-bromo-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraene-8-thione?
The IUPAC name of 11-bromo-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraene-8-thione (CID 171566693) is 11-bromo-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraene-8-thione.
What is the SMILES notation for 11-bromo-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraene-8-thione?
The canonical SMILES for 11-bromo-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraene-8-thione is S=c1nc2n(c3cnc(Br)cc13)CCC2.
What is the InChIKey of 11-bromo-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraene-8-thione?
The InChIKey is QTPLTMAKZQQUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN3S/c11-8-4-6-7(5-12-8)14-3-1-2-9(14)13-10(6)15/h4-5H,1-3H2.
What are the key properties of 11-bromo-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraene-8-thione?
11-bromo-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraene-8-thione has a molecular weight of 282.17 g/mol, XLogP of 2.87, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-bromo-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraene-8-thione is sourced from PubChem (CID 171566693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).