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

C6H7ClF3N3O3S2 — CID 19978588

IUPAC3-chloro-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-7-thiol;trifluoromethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)F.SC1CCn2c(Cl)nnc21
InChIInChI=1S/C5H6ClN3S.CHF3O3S/c6-5-8-7-4-3(10)1-2-9(4)5;2-1(3,4)8(5,6)7/h3,10H,1-2H2;(H,5,6,7)
InChIKeyYHXPLXUSRDBNMP-UHFFFAOYSA-N
MW325.72 g/mol
LogP1.70
Rot. Bonds

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

3-chloro-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-7-thiol;trifluoromethanesulfonic acid (PubChem CID 19978588) has the molecular formula C6H7ClF3N3O3S2 and a molecular weight of 325.72 g/mol. Its IUPAC name is 3-chloro-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-7-thiol;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name3-chloro-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-7-thiol;trifluoromethanesulfonic acid
PubChem CID19978588
Molecular FormulaC6H7ClF3N3O3S2
Molecular Weight325.72 g/mol
Exact Mass324.96
IUPAC Name3-chloro-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-7-thiol;trifluoromethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)F.SC1CCn2c(Cl)nnc21
InChIInChI=1S/C5H6ClN3S.CHF3O3S/c6-5-8-7-4-3(10)1-2-9(4)5;2-1(3,4)8(5,6)7/h3,10H,1-2H2;(H,5,6,7)
InChIKeyYHXPLXUSRDBNMP-UHFFFAOYSA-N
XLogP1.70
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.72
LogP ≤ 51.70
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 3-chloro-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-7-thiol;trifluoromethanesulfonic acid?
The IUPAC name of 3-chloro-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-7-thiol;trifluoromethanesulfonic acid (CID 19978588) is 3-chloro-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-7-thiol;trifluoromethanesulfonic acid.
What is the SMILES notation for 3-chloro-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-7-thiol;trifluoromethanesulfonic acid?
The canonical SMILES for 3-chloro-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-7-thiol;trifluoromethanesulfonic acid is O=S(=O)(O)C(F)(F)F.SC1CCn2c(Cl)nnc21.
What is the InChIKey of 3-chloro-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-7-thiol;trifluoromethanesulfonic acid?
The InChIKey is YHXPLXUSRDBNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6ClN3S.CHF3O3S/c6-5-8-7-4-3(10)1-2-9(4)5;2-1(3,4)8(5,6)7/h3,10H,1-2H2;(H,5,6,7).
What are the key properties of 3-chloro-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-7-thiol;trifluoromethanesulfonic acid?
3-chloro-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-7-thiol;trifluoromethanesulfonic acid has a molecular weight of 325.72 g/mol, XLogP of 1.70, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-7-thiol;trifluoromethanesulfonic acid is sourced from PubChem (CID 19978588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).