3-bromo-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene

C14H8BrN3S — CID 827103

IUPAC3-bromo-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene
SMILESBrc1nnc2n1-c1ccccc1Sc1ccccc1-2
InChIInChI=1S/C14H8BrN3S/c15-14-17-16-13-9-5-1-3-7-11(9)19-12-8-4-2-6-10(12)18(13)14/h1-8H
InChIKeyLRODFXRSUIDRHW-UHFFFAOYSA-N
MW330.21 g/mol
LogP4.16
Rot. Bonds

About 3-bromo-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene

3-bromo-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene (PubChem CID 827103) has the molecular formula C14H8BrN3S and a molecular weight of 330.21 g/mol. Its IUPAC name is 3-bromo-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene.

Molecular Properties

Compound Name3-bromo-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene
PubChem CID827103
Molecular FormulaC14H8BrN3S
Molecular Weight330.21 g/mol
Exact Mass328.96
IUPAC Name3-bromo-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene
SMILESBrc1nnc2n1-c1ccccc1Sc1ccccc1-2
InChIInChI=1S/C14H8BrN3S/c15-14-17-16-13-9-5-1-3-7-11(9)19-12-8-4-2-6-10(12)18(13)14/h1-8H
InChIKeyLRODFXRSUIDRHW-UHFFFAOYSA-N
XLogP4.16
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-bromo-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene?
The IUPAC name of 3-bromo-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene (CID 827103) is 3-bromo-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene.
What is the SMILES notation for 3-bromo-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene?
The canonical SMILES for 3-bromo-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene is Brc1nnc2n1-c1ccccc1Sc1ccccc1-2.
What is the InChIKey of 3-bromo-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene?
The InChIKey is LRODFXRSUIDRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrN3S/c15-14-17-16-13-9-5-1-3-7-11(9)19-12-8-4-2-6-10(12)18(13)14/h1-8H.
What are the key properties of 3-bromo-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene?
3-bromo-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene has a molecular weight of 330.21 g/mol, XLogP of 4.16, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene is sourced from PubChem (CID 827103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).