4,6-dichloro-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C9H3Cl2N3S — CID 87207660

IUPAC4,6-dichloro-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESClc1nc(Cl)c2sc3ncccc3c2n1
InChIInChI=1S/C9H3Cl2N3S/c10-7-6-5(13-9(11)14-7)4-2-1-3-12-8(4)15-6/h1-3H
InChIKeyQUBCMNBZEMUESP-UHFFFAOYSA-N
MW256.12 g/mol
LogP3.55
Rot. Bonds

About 4,6-dichloro-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

4,6-dichloro-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 87207660) has the molecular formula C9H3Cl2N3S and a molecular weight of 256.12 g/mol. Its IUPAC name is 4,6-dichloro-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name4,6-dichloro-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID87207660
Molecular FormulaC9H3Cl2N3S
Molecular Weight256.12 g/mol
Exact Mass254.94
IUPAC Name4,6-dichloro-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESClc1nc(Cl)c2sc3ncccc3c2n1
InChIInChI=1S/C9H3Cl2N3S/c10-7-6-5(13-9(11)14-7)4-2-1-3-12-8(4)15-6/h1-3H
InChIKeyQUBCMNBZEMUESP-UHFFFAOYSA-N
XLogP3.55
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.12
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 4,6-dichloro-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 87207660) is 4,6-dichloro-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 4,6-dichloro-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 4,6-dichloro-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is Clc1nc(Cl)c2sc3ncccc3c2n1.
What is the InChIKey of 4,6-dichloro-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is QUBCMNBZEMUESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3Cl2N3S/c10-7-6-5(13-9(11)14-7)4-2-1-3-12-8(4)15-6/h1-3H.
What are the key properties of 4,6-dichloro-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
4,6-dichloro-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 256.12 g/mol, XLogP of 3.55, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 87207660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).