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

C14H14F3N5O6S — CID 67800388

IUPAC[(1S,10R)-2-oxo-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-3,9-diazatricyclo[4.3.1.03,10]dec-4-en-4-yl] hydrogen carbonate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)OC1=C(CSc2ncn[nH]2)C2CCN[C@@H]3C(=O)N1[C@H]23
InChIInChI=1S/C12H13N5O4S.C2HF3O2/c18-9-7-8-5(1-2-13-7)6(3-22-11-14-4-15-16-11)10(17(8)9)21-12(19)20;3-2(4,5)1(6)7/h4-5,7-8,13H,1-3H2,(H,19,20)(H,14,15,16);(H,6,7)/t5?,7-,8+;/m0./s1
InChIKeyUQFYYIOHEYIGTH-XYEIPIPASA-N
MW437.36 g/mol
LogP0.64
Rot. Bonds4

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

[(1S,10R)-2-oxo-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-3,9-diazatricyclo[4.3.1.03,10]dec-4-en-4-yl] hydrogen carbonate;2,2,2-trifluoroacetic acid (PubChem CID 67800388) has the molecular formula C14H14F3N5O6S and a molecular weight of 437.36 g/mol. Its IUPAC name is [(1S,10R)-2-oxo-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-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)-2-oxo-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-3,9-diazatricyclo[4.3.1.03,10]dec-4-en-4-yl] hydrogen carbonate;2,2,2-trifluoroacetic acid
PubChem CID67800388
Molecular FormulaC14H14F3N5O6S
Molecular Weight437.36 g/mol
Exact Mass437.06
IUPAC Name[(1S,10R)-2-oxo-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-3,9-diazatricyclo[4.3.1.03,10]dec-4-en-4-yl] hydrogen carbonate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)OC1=C(CSc2ncn[nH]2)C2CCN[C@@H]3C(=O)N1[C@H]23
InChIInChI=1S/C12H13N5O4S.C2HF3O2/c18-9-7-8-5(1-2-13-7)6(3-22-11-14-4-15-16-11)10(17(8)9)21-12(19)20;3-2(4,5)1(6)7/h4-5,7-8,13H,1-3H2,(H,19,20)(H,14,15,16);(H,6,7)/t5?,7-,8+;/m0./s1
InChIKeyUQFYYIOHEYIGTH-XYEIPIPASA-N
XLogP0.64
TPSA157.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.36
LogP ≤ 50.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(1S,10R)-2-oxo-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-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)-2-oxo-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-3,9-diazatricyclo[4.3.1.03,10]dec-4-en-4-yl] hydrogen carbonate;2,2,2-trifluoroacetic acid (CID 67800388) is [(1S,10R)-2-oxo-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-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)-2-oxo-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-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)-2-oxo-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-3,9-diazatricyclo[4.3.1.03,10]dec-4-en-4-yl] hydrogen carbonate;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)OC1=C(CSc2ncn[nH]2)C2CCN[C@@H]3C(=O)N1[C@H]23.
What is the InChIKey of [(1S,10R)-2-oxo-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-3,9-diazatricyclo[4.3.1.03,10]dec-4-en-4-yl] hydrogen carbonate;2,2,2-trifluoroacetic acid?
The InChIKey is UQFYYIOHEYIGTH-XYEIPIPASA-N. The full InChI is InChI=1S/C12H13N5O4S.C2HF3O2/c18-9-7-8-5(1-2-13-7)6(3-22-11-14-4-15-16-11)10(17(8)9)21-12(19)20;3-2(4,5)1(6)7/h4-5,7-8,13H,1-3H2,(H,19,20)(H,14,15,16);(H,6,7)/t5?,7-,8+;/m0./s1.
What are the key properties of [(1S,10R)-2-oxo-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-3,9-diazatricyclo[4.3.1.03,10]dec-4-en-4-yl] hydrogen carbonate;2,2,2-trifluoroacetic acid?
[(1S,10R)-2-oxo-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-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 437.36 g/mol, XLogP of 0.64, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,10R)-2-oxo-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-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 67800388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).