trifluoromethanesulfonic acid;3-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-thiol

C7H7F6N3O3S2 — CID 19978584

IUPACtrifluoromethanesulfonic acid;3-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-thiol
SMILESFC(F)(F)c1nnc2n1CC(S)C2.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C6H6F3N3S.CHF3O3S/c7-6(8,9)5-11-10-4-1-3(13)2-12(4)5;2-1(3,4)8(5,6)7/h3,13H,1-2H2;(H,5,6,7)
InChIKeyRRZGSYTVXSUGNL-UHFFFAOYSA-N
MW359.27 g/mol
LogP1.55
Rot. Bonds

About trifluoromethanesulfonic acid;3-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-thiol

trifluoromethanesulfonic acid;3-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-thiol (PubChem CID 19978584) has the molecular formula C7H7F6N3O3S2 and a molecular weight of 359.27 g/mol. Its IUPAC name is trifluoromethanesulfonic acid;3-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-thiol.

Molecular Properties

Compound Nametrifluoromethanesulfonic acid;3-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-thiol
PubChem CID19978584
Molecular FormulaC7H7F6N3O3S2
Molecular Weight359.27 g/mol
Exact Mass358.98
IUPAC Nametrifluoromethanesulfonic acid;3-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-thiol
SMILESFC(F)(F)c1nnc2n1CC(S)C2.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C6H6F3N3S.CHF3O3S/c7-6(8,9)5-11-10-4-1-3(13)2-12(4)5;2-1(3,4)8(5,6)7/h3,13H,1-2H2;(H,5,6,7)
InChIKeyRRZGSYTVXSUGNL-UHFFFAOYSA-N
XLogP1.55
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.27
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trifluoromethanesulfonic acid;3-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-thiol?
The IUPAC name of trifluoromethanesulfonic acid;3-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-thiol (CID 19978584) is trifluoromethanesulfonic acid;3-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-thiol.
What is the SMILES notation for trifluoromethanesulfonic acid;3-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-thiol?
The canonical SMILES for trifluoromethanesulfonic acid;3-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-thiol is FC(F)(F)c1nnc2n1CC(S)C2.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of trifluoromethanesulfonic acid;3-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-thiol?
The InChIKey is RRZGSYTVXSUGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3S.CHF3O3S/c7-6(8,9)5-11-10-4-1-3(13)2-12(4)5;2-1(3,4)8(5,6)7/h3,13H,1-2H2;(H,5,6,7).
What are the key properties of trifluoromethanesulfonic acid;3-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-thiol?
trifluoromethanesulfonic acid;3-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-thiol has a molecular weight of 359.27 g/mol, XLogP of 1.55, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethanesulfonic acid;3-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-thiol is sourced from PubChem (CID 19978584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).