3-(2,4-dichlorophenyl)-1,4,6-triazatricyclo[6.2.2.02,7]dodec-2(7)-ene-5-thione

C15H15Cl2N3S — CID 2835132

IUPAC3-(2,4-dichlorophenyl)-1,4,6-triazatricyclo[6.2.2.02,7]dodec-2(7)-ene-5-thione
SMILESS=C1NC2=C(C(c3ccc(Cl)cc3Cl)N1)N1CCC2CC1
InChIInChI=1S/C15H15Cl2N3S/c16-9-1-2-10(11(17)7-9)13-14-12(18-15(21)19-13)8-3-5-20(14)6-4-8/h1-2,7-8,13H,3-6H2,(H2,18,19,21)
InChIKeyCCLLAYJCABXYNK-UHFFFAOYSA-N
MW340.28 g/mol
LogP3.45
Rot. Bonds1

About 3-(2,4-dichlorophenyl)-1,4,6-triazatricyclo[6.2.2.02,7]dodec-2(7)-ene-5-thione

3-(2,4-dichlorophenyl)-1,4,6-triazatricyclo[6.2.2.02,7]dodec-2(7)-ene-5-thione (PubChem CID 2835132) has the molecular formula C15H15Cl2N3S and a molecular weight of 340.28 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-1,4,6-triazatricyclo[6.2.2.02,7]dodec-2(7)-ene-5-thione.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-1,4,6-triazatricyclo[6.2.2.02,7]dodec-2(7)-ene-5-thione
PubChem CID2835132
Molecular FormulaC15H15Cl2N3S
Molecular Weight340.28 g/mol
Exact Mass339.04
IUPAC Name3-(2,4-dichlorophenyl)-1,4,6-triazatricyclo[6.2.2.02,7]dodec-2(7)-ene-5-thione
SMILESS=C1NC2=C(C(c3ccc(Cl)cc3Cl)N1)N1CCC2CC1
InChIInChI=1S/C15H15Cl2N3S/c16-9-1-2-10(11(17)7-9)13-14-12(18-15(21)19-13)8-3-5-20(14)6-4-8/h1-2,7-8,13H,3-6H2,(H2,18,19,21)
InChIKeyCCLLAYJCABXYNK-UHFFFAOYSA-N
XLogP3.45
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.28
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-1,4,6-triazatricyclo[6.2.2.02,7]dodec-2(7)-ene-5-thione?
The IUPAC name of 3-(2,4-dichlorophenyl)-1,4,6-triazatricyclo[6.2.2.02,7]dodec-2(7)-ene-5-thione (CID 2835132) is 3-(2,4-dichlorophenyl)-1,4,6-triazatricyclo[6.2.2.02,7]dodec-2(7)-ene-5-thione.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-1,4,6-triazatricyclo[6.2.2.02,7]dodec-2(7)-ene-5-thione?
The canonical SMILES for 3-(2,4-dichlorophenyl)-1,4,6-triazatricyclo[6.2.2.02,7]dodec-2(7)-ene-5-thione is S=C1NC2=C(C(c3ccc(Cl)cc3Cl)N1)N1CCC2CC1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-1,4,6-triazatricyclo[6.2.2.02,7]dodec-2(7)-ene-5-thione?
The InChIKey is CCLLAYJCABXYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2N3S/c16-9-1-2-10(11(17)7-9)13-14-12(18-15(21)19-13)8-3-5-20(14)6-4-8/h1-2,7-8,13H,3-6H2,(H2,18,19,21).
What are the key properties of 3-(2,4-dichlorophenyl)-1,4,6-triazatricyclo[6.2.2.02,7]dodec-2(7)-ene-5-thione?
3-(2,4-dichlorophenyl)-1,4,6-triazatricyclo[6.2.2.02,7]dodec-2(7)-ene-5-thione has a molecular weight of 340.28 g/mol, XLogP of 3.45, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-1,4,6-triazatricyclo[6.2.2.02,7]dodec-2(7)-ene-5-thione is sourced from PubChem (CID 2835132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).