11-(3,3,3-trifluoropropylsulfonyl)-7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-diene

C12H16F3N3O2S — CID 119102663

IUPAC11-(3,3,3-trifluoropropylsulfonyl)-7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-diene
SMILESO=S(=O)(CCC(F)(F)F)N1CCn2nc3c(c2C1)CCC3
InChIInChI=1S/C12H16F3N3O2S/c13-12(14,15)4-7-21(19,20)17-5-6-18-11(8-17)9-2-1-3-10(9)16-18/h1-8H2
InChIKeyJYAQEORPTKYLNL-UHFFFAOYSA-N
MW323.34 g/mol
LogP1.47
Rot. Bonds3

About 11-(3,3,3-trifluoropropylsulfonyl)-7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-diene

11-(3,3,3-trifluoropropylsulfonyl)-7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-diene (PubChem CID 119102663) has the molecular formula C12H16F3N3O2S and a molecular weight of 323.34 g/mol. Its IUPAC name is 11-(3,3,3-trifluoropropylsulfonyl)-7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-diene.

Molecular Properties

Compound Name11-(3,3,3-trifluoropropylsulfonyl)-7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-diene
PubChem CID119102663
Molecular FormulaC12H16F3N3O2S
Molecular Weight323.34 g/mol
Exact Mass323.09
IUPAC Name11-(3,3,3-trifluoropropylsulfonyl)-7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-diene
SMILESO=S(=O)(CCC(F)(F)F)N1CCn2nc3c(c2C1)CCC3
InChIInChI=1S/C12H16F3N3O2S/c13-12(14,15)4-7-21(19,20)17-5-6-18-11(8-17)9-2-1-3-10(9)16-18/h1-8H2
InChIKeyJYAQEORPTKYLNL-UHFFFAOYSA-N
XLogP1.47
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 11-(3,3,3-trifluoropropylsulfonyl)-7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-diene with MolForge

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Related Compounds

N-{2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]ethyl}cyclopropanesulfonamide
CID 72718588
N-cyclopentyl-N-((1-methyl-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)methyl)methanesulfonamide
CID 86266603
3,3,3-trifluoro-N-((2-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)methyl)propane-1-sulfonamide
CID 91819432
2-Cyclopropyl-5-((3,3,3-trifluoropropyl)sulfonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine
CID 119103086
N,N-dimethyl-7,8,11-triazatricyclo[6.4.0.0^{2,6}]dodeca-1,6-diene-11-sulfonamide
CID 121019887
3-(1,1-difluoroethyl)-1-propan-2-yl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide
CID 90162133
2,6-dimethyl-3-(trifluoromethylsulfonylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine
CID 90452351
1-propan-2-yl-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide
CID 129129637
4-[5-Ethyl-4-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-methylsulfonylpiperidine
CID 134331570
1-methyl-5-methylsulfonyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 164019031
N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]ethanesulfonamide
CID 90614926
N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]propane-1-sulfonamide
CID 90614927

Frequently Asked Questions

What is the IUPAC name of 11-(3,3,3-trifluoropropylsulfonyl)-7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-diene?
The IUPAC name of 11-(3,3,3-trifluoropropylsulfonyl)-7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-diene (CID 119102663) is 11-(3,3,3-trifluoropropylsulfonyl)-7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-diene.
What is the SMILES notation for 11-(3,3,3-trifluoropropylsulfonyl)-7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-diene?
The canonical SMILES for 11-(3,3,3-trifluoropropylsulfonyl)-7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-diene is O=S(=O)(CCC(F)(F)F)N1CCn2nc3c(c2C1)CCC3.
What is the InChIKey of 11-(3,3,3-trifluoropropylsulfonyl)-7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-diene?
The InChIKey is JYAQEORPTKYLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2S/c13-12(14,15)4-7-21(19,20)17-5-6-18-11(8-17)9-2-1-3-10(9)16-18/h1-8H2.
What are the key properties of 11-(3,3,3-trifluoropropylsulfonyl)-7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-diene?
11-(3,3,3-trifluoropropylsulfonyl)-7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-diene has a molecular weight of 323.34 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3,3,3-trifluoropropylsulfonyl)-7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-diene is sourced from PubChem (CID 119102663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).