12-bromo-5-thia-10,14,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,11,13,15-hexaene

C12H8BrN3S — CID 113303376

IUPAC12-bromo-5-thia-10,14,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,11,13,15-hexaene
SMILESBrc1cnc2nc3c(n2c1)CCc1sccc1-3
InChIInChI=1S/C12H8BrN3S/c13-7-5-14-12-15-11-8-3-4-17-10(8)2-1-9(11)16(12)6-7/h3-6H,1-2H2
InChIKeyJARBKNBHZCXPMV-UHFFFAOYSA-N
MW306.19 g/mol
LogP3.32
Rot. Bonds

About 12-bromo-5-thia-10,14,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,11,13,15-hexaene

12-bromo-5-thia-10,14,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,11,13,15-hexaene (PubChem CID 113303376) has the molecular formula C12H8BrN3S and a molecular weight of 306.19 g/mol. Its IUPAC name is 12-bromo-5-thia-10,14,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,11,13,15-hexaene.

Molecular Properties

Compound Name12-bromo-5-thia-10,14,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,11,13,15-hexaene
PubChem CID113303376
Molecular FormulaC12H8BrN3S
Molecular Weight306.19 g/mol
Exact Mass304.96
IUPAC Name12-bromo-5-thia-10,14,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,11,13,15-hexaene
SMILESBrc1cnc2nc3c(n2c1)CCc1sccc1-3
InChIInChI=1S/C12H8BrN3S/c13-7-5-14-12-15-11-8-3-4-17-10(8)2-1-9(11)16(12)6-7/h3-6H,1-2H2
InChIKeyJARBKNBHZCXPMV-UHFFFAOYSA-N
XLogP3.32
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 12-bromo-5-thia-10,14,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,11,13,15-hexaene?
The IUPAC name of 12-bromo-5-thia-10,14,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,11,13,15-hexaene (CID 113303376) is 12-bromo-5-thia-10,14,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,11,13,15-hexaene.
What is the SMILES notation for 12-bromo-5-thia-10,14,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,11,13,15-hexaene?
The canonical SMILES for 12-bromo-5-thia-10,14,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,11,13,15-hexaene is Brc1cnc2nc3c(n2c1)CCc1sccc1-3.
What is the InChIKey of 12-bromo-5-thia-10,14,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,11,13,15-hexaene?
The InChIKey is JARBKNBHZCXPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN3S/c13-7-5-14-12-15-11-8-3-4-17-10(8)2-1-9(11)16(12)6-7/h3-6H,1-2H2.
What are the key properties of 12-bromo-5-thia-10,14,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,11,13,15-hexaene?
12-bromo-5-thia-10,14,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,11,13,15-hexaene has a molecular weight of 306.19 g/mol, XLogP of 3.32, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-bromo-5-thia-10,14,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,11,13,15-hexaene is sourced from PubChem (CID 113303376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).