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

C6H8F3N3O3S2 — CID 23366065

IUPAC6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-thiol;trifluoromethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)F.SC1Cc2nncn2C1
InChIInChI=1S/C5H7N3S.CHF3O3S/c9-4-1-5-7-6-3-8(5)2-4;2-1(3,4)8(5,6)7/h3-4,9H,1-2H2;(H,5,6,7)
InChIKeyJASMYCWIEAZSSN-UHFFFAOYSA-N
MW291.28 g/mol
LogP0.53
Rot. Bonds

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

6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-thiol;trifluoromethanesulfonic acid (PubChem CID 23366065) has the molecular formula C6H8F3N3O3S2 and a molecular weight of 291.28 g/mol. Its IUPAC name is 6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-thiol;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-thiol;trifluoromethanesulfonic acid
PubChem CID23366065
Molecular FormulaC6H8F3N3O3S2
Molecular Weight291.28 g/mol
Exact Mass291.00
IUPAC Name6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-thiol;trifluoromethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)F.SC1Cc2nncn2C1
InChIInChI=1S/C5H7N3S.CHF3O3S/c9-4-1-5-7-6-3-8(5)2-4;2-1(3,4)8(5,6)7/h3-4,9H,1-2H2;(H,5,6,7)
InChIKeyJASMYCWIEAZSSN-UHFFFAOYSA-N
XLogP0.53
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 50.53
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 6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-thiol;trifluoromethanesulfonic acid?
The IUPAC name of 6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-thiol;trifluoromethanesulfonic acid (CID 23366065) is 6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-thiol;trifluoromethanesulfonic acid.
What is the SMILES notation for 6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-thiol;trifluoromethanesulfonic acid?
The canonical SMILES for 6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-thiol;trifluoromethanesulfonic acid is O=S(=O)(O)C(F)(F)F.SC1Cc2nncn2C1.
What is the InChIKey of 6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-thiol;trifluoromethanesulfonic acid?
The InChIKey is JASMYCWIEAZSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3S.CHF3O3S/c9-4-1-5-7-6-3-8(5)2-4;2-1(3,4)8(5,6)7/h3-4,9H,1-2H2;(H,5,6,7).
What are the key properties of 6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-thiol;trifluoromethanesulfonic acid?
6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-thiol;trifluoromethanesulfonic acid has a molecular weight of 291.28 g/mol, XLogP of 0.53, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-thiol;trifluoromethanesulfonic acid is sourced from PubChem (CID 23366065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).