tert-butyl 9-thia-1,4,7-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-diene-4-carboxylate

C13H19N3O2S — CID 118613876

IUPACtert-butyl 9-thia-1,4,7-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-diene-4-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nc3n(c2C1)CCCS3
InChIInChI=1S/C13H19N3O2S/c1-13(2,3)18-12(17)15-7-9-10(8-15)16-5-4-6-19-11(16)14-9/h4-8H2,1-3H3
InChIKeyWXSGOOZEWWJYHY-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.63
Rot. Bonds

About tert-butyl 9-thia-1,4,7-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-diene-4-carboxylate

tert-butyl 9-thia-1,4,7-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-diene-4-carboxylate (PubChem CID 118613876) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is tert-butyl 9-thia-1,4,7-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-diene-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-thia-1,4,7-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-diene-4-carboxylate
PubChem CID118613876
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Nametert-butyl 9-thia-1,4,7-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-diene-4-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nc3n(c2C1)CCCS3
InChIInChI=1S/C13H19N3O2S/c1-13(2,3)18-12(17)15-7-9-10(8-15)16-5-4-6-19-11(16)14-9/h4-8H2,1-3H3
InChIKeyWXSGOOZEWWJYHY-UHFFFAOYSA-N
XLogP2.63
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 9-thia-1,4,7-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-diene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-thia-1,4,7-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-diene-4-carboxylate?
The IUPAC name of tert-butyl 9-thia-1,4,7-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-diene-4-carboxylate (CID 118613876) is tert-butyl 9-thia-1,4,7-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-diene-4-carboxylate.
What is the SMILES notation for tert-butyl 9-thia-1,4,7-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-diene-4-carboxylate?
The canonical SMILES for tert-butyl 9-thia-1,4,7-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-diene-4-carboxylate is CC(C)(C)OC(=O)N1Cc2nc3n(c2C1)CCCS3.
What is the InChIKey of tert-butyl 9-thia-1,4,7-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-diene-4-carboxylate?
The InChIKey is WXSGOOZEWWJYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-13(2,3)18-12(17)15-7-9-10(8-15)16-5-4-6-19-11(16)14-9/h4-8H2,1-3H3.
What are the key properties of tert-butyl 9-thia-1,4,7-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-diene-4-carboxylate?
tert-butyl 9-thia-1,4,7-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-diene-4-carboxylate has a molecular weight of 281.38 g/mol, XLogP of 2.63, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-thia-1,4,7-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-diene-4-carboxylate is sourced from PubChem (CID 118613876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).