5,11-di(propan-2-yl)-4λ6-thia-2,8,10-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,7,11-tetraene 4,4-dioxide

C14H19N3O2S — CID 70800012

IUPAC5,11-di(propan-2-yl)-4λ6-thia-2,8,10-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,7,11-tetraene 4,4-dioxide
SMILESCC(C)c1cc2nc3c(nc2[nH]1)CC(C(C)C)S3(=O)=O
InChIInChI=1S/C14H19N3O2S/c1-7(2)9-5-10-13(15-9)16-11-6-12(8(3)4)20(18,19)14(11)17-10/h5,7-8,12H,6H2,1-4H3,(H,15,16)
InChIKeyIVAIYRVAYIWAJJ-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.44
Rot. Bonds2

About 5,11-di(propan-2-yl)-4λ6-thia-2,8,10-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,7,11-tetraene 4,4-dioxide

5,11-di(propan-2-yl)-4λ6-thia-2,8,10-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,7,11-tetraene 4,4-dioxide (PubChem CID 70800012) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 5,11-di(propan-2-yl)-4λ6-thia-2,8,10-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,7,11-tetraene 4,4-dioxide.

Molecular Properties

Compound Name5,11-di(propan-2-yl)-4λ6-thia-2,8,10-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,7,11-tetraene 4,4-dioxide
PubChem CID70800012
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name5,11-di(propan-2-yl)-4λ6-thia-2,8,10-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,7,11-tetraene 4,4-dioxide
SMILESCC(C)c1cc2nc3c(nc2[nH]1)CC(C(C)C)S3(=O)=O
InChIInChI=1S/C14H19N3O2S/c1-7(2)9-5-10-13(15-9)16-11-6-12(8(3)4)20(18,19)14(11)17-10/h5,7-8,12H,6H2,1-4H3,(H,15,16)
InChIKeyIVAIYRVAYIWAJJ-UHFFFAOYSA-N
XLogP2.44
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5,11-di(propan-2-yl)-4λ6-thia-2,8,10-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,7,11-tetraene 4,4-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,11-di(propan-2-yl)-4λ6-thia-2,8,10-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,7,11-tetraene 4,4-dioxide?
The IUPAC name of 5,11-di(propan-2-yl)-4λ6-thia-2,8,10-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,7,11-tetraene 4,4-dioxide (CID 70800012) is 5,11-di(propan-2-yl)-4λ6-thia-2,8,10-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,7,11-tetraene 4,4-dioxide.
What is the SMILES notation for 5,11-di(propan-2-yl)-4λ6-thia-2,8,10-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,7,11-tetraene 4,4-dioxide?
The canonical SMILES for 5,11-di(propan-2-yl)-4λ6-thia-2,8,10-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,7,11-tetraene 4,4-dioxide is CC(C)c1cc2nc3c(nc2[nH]1)CC(C(C)C)S3(=O)=O.
What is the InChIKey of 5,11-di(propan-2-yl)-4λ6-thia-2,8,10-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,7,11-tetraene 4,4-dioxide?
The InChIKey is IVAIYRVAYIWAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-7(2)9-5-10-13(15-9)16-11-6-12(8(3)4)20(18,19)14(11)17-10/h5,7-8,12H,6H2,1-4H3,(H,15,16).
What are the key properties of 5,11-di(propan-2-yl)-4λ6-thia-2,8,10-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,7,11-tetraene 4,4-dioxide?
5,11-di(propan-2-yl)-4λ6-thia-2,8,10-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,7,11-tetraene 4,4-dioxide has a molecular weight of 293.39 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-di(propan-2-yl)-4λ6-thia-2,8,10-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,7,11-tetraene 4,4-dioxide is sourced from PubChem (CID 70800012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).