[(1S,10R)-5-(1-methyltetrazol-5-yl)sulfanyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-en-4-yl] hydrogen carbonate;2,2,2-trifluoroacetic acid

C13H13F3N6O6S — CID 67799252

IUPAC[(1S,10R)-5-(1-methyltetrazol-5-yl)sulfanyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-en-4-yl] hydrogen carbonate;2,2,2-trifluoroacetic acid
SMILESCn1nnnc1SC1=C(OC(=O)O)N2C(=O)[C@H]3NCCC1[C@H]32.O=C(O)C(F)(F)F
InChIInChI=1S/C11H12N6O4S.C2HF3O2/c1-16-10(13-14-15-16)22-7-4-2-3-12-5-6(4)17(8(5)18)9(7)21-11(19)20;3-2(4,5)1(6)7/h4-6,12H,2-3H2,1H3,(H,19,20);(H,6,7)/t4?,5-,6+;/m0./s1
InChIKeyXJQHWLGBMZDZLM-DHSANDOESA-N
MW438.34 g/mol
LogP0.00
Rot. Bonds3

About [(1S,10R)-5-(1-methyltetrazol-5-yl)sulfanyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-en-4-yl] hydrogen carbonate;2,2,2-trifluoroacetic acid

[(1S,10R)-5-(1-methyltetrazol-5-yl)sulfanyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-en-4-yl] hydrogen carbonate;2,2,2-trifluoroacetic acid (PubChem CID 67799252) has the molecular formula C13H13F3N6O6S and a molecular weight of 438.34 g/mol. Its IUPAC name is [(1S,10R)-5-(1-methyltetrazol-5-yl)sulfanyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-en-4-yl] hydrogen carbonate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(1S,10R)-5-(1-methyltetrazol-5-yl)sulfanyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-en-4-yl] hydrogen carbonate;2,2,2-trifluoroacetic acid
PubChem CID67799252
Molecular FormulaC13H13F3N6O6S
Molecular Weight438.34 g/mol
Exact Mass438.06
IUPAC Name[(1S,10R)-5-(1-methyltetrazol-5-yl)sulfanyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-en-4-yl] hydrogen carbonate;2,2,2-trifluoroacetic acid
SMILESCn1nnnc1SC1=C(OC(=O)O)N2C(=O)[C@H]3NCCC1[C@H]32.O=C(O)C(F)(F)F
InChIInChI=1S/C11H12N6O4S.C2HF3O2/c1-16-10(13-14-15-16)22-7-4-2-3-12-5-6(4)17(8(5)18)9(7)21-11(19)20;3-2(4,5)1(6)7/h4-6,12H,2-3H2,1H3,(H,19,20);(H,6,7)/t4?,5-,6+;/m0./s1
InChIKeyXJQHWLGBMZDZLM-DHSANDOESA-N
XLogP0.00
TPSA159.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.34
LogP ≤ 50.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(1S,10R)-5-(1-methyltetrazol-5-yl)sulfanyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-en-4-yl] hydrogen carbonate;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,10R)-5-(1-methyltetrazol-5-yl)sulfanyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-en-4-yl] hydrogen carbonate;2,2,2-trifluoroacetic acid?
The IUPAC name of [(1S,10R)-5-(1-methyltetrazol-5-yl)sulfanyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-en-4-yl] hydrogen carbonate;2,2,2-trifluoroacetic acid (CID 67799252) is [(1S,10R)-5-(1-methyltetrazol-5-yl)sulfanyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-en-4-yl] hydrogen carbonate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(1S,10R)-5-(1-methyltetrazol-5-yl)sulfanyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-en-4-yl] hydrogen carbonate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(1S,10R)-5-(1-methyltetrazol-5-yl)sulfanyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-en-4-yl] hydrogen carbonate;2,2,2-trifluoroacetic acid is Cn1nnnc1SC1=C(OC(=O)O)N2C(=O)[C@H]3NCCC1[C@H]32.O=C(O)C(F)(F)F.
What is the InChIKey of [(1S,10R)-5-(1-methyltetrazol-5-yl)sulfanyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-en-4-yl] hydrogen carbonate;2,2,2-trifluoroacetic acid?
The InChIKey is XJQHWLGBMZDZLM-DHSANDOESA-N. The full InChI is InChI=1S/C11H12N6O4S.C2HF3O2/c1-16-10(13-14-15-16)22-7-4-2-3-12-5-6(4)17(8(5)18)9(7)21-11(19)20;3-2(4,5)1(6)7/h4-6,12H,2-3H2,1H3,(H,19,20);(H,6,7)/t4?,5-,6+;/m0./s1.
What are the key properties of [(1S,10R)-5-(1-methyltetrazol-5-yl)sulfanyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-en-4-yl] hydrogen carbonate;2,2,2-trifluoroacetic acid?
[(1S,10R)-5-(1-methyltetrazol-5-yl)sulfanyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-en-4-yl] hydrogen carbonate;2,2,2-trifluoroacetic acid has a molecular weight of 438.34 g/mol, XLogP of 0.00, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,10R)-5-(1-methyltetrazol-5-yl)sulfanyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-en-4-yl] hydrogen carbonate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67799252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).