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

C6H6F3N3S — CID 19978585

IUPAC3-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-thiol
SMILESFC(F)(F)c1nnc2n1CC(S)C2
InChIInChI=1S/C6H6F3N3S/c7-6(8,9)5-11-10-4-1-3(13)2-12(4)5/h3,13H,1-2H2
InChIKeyQZWYZXSYNDDMFI-UHFFFAOYSA-N
MW209.20 g/mol
LogP1.15
Rot. Bonds

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

3-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-thiol (PubChem CID 19978585) has the molecular formula C6H6F3N3S and a molecular weight of 209.20 g/mol. Its IUPAC name is 3-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-thiol.

Molecular Properties

Compound Name3-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-thiol
PubChem CID19978585
Molecular FormulaC6H6F3N3S
Molecular Weight209.20 g/mol
Exact Mass209.02
IUPAC Name3-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-thiol
SMILESFC(F)(F)c1nnc2n1CC(S)C2
InChIInChI=1S/C6H6F3N3S/c7-6(8,9)5-11-10-4-1-3(13)2-12(4)5/h3,13H,1-2H2
InChIKeyQZWYZXSYNDDMFI-UHFFFAOYSA-N
XLogP1.15
TPSA30.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trifluoromethanesulfonic acid;3-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-thiol
CID 19978584
3-chloro-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-7-thiol;trifluoromethanesulfonic acid
CID 19978588
1-[4-Methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethanethiol
CID 57131925
2-(difluoromethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138553683
3-fluoro-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 163690463
7-fluoro-3-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 166824264
7,7-Difluoro-2-methyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole
CID 169871414
1-[4-Methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]propane-1-thiol
CID 173277694
CID 173979655
CID 173979655
3-(Trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 146013543
6-methyl-3-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 162565344
6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-thiol
CID 14884681

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-thiol?
The IUPAC name of 3-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-thiol (CID 19978585) is 3-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-thiol.
What is the SMILES notation for 3-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-thiol?
The canonical SMILES for 3-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-thiol is FC(F)(F)c1nnc2n1CC(S)C2.
What is the InChIKey of 3-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-thiol?
The InChIKey is QZWYZXSYNDDMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3S/c7-6(8,9)5-11-10-4-1-3(13)2-12(4)5/h3,13H,1-2H2.
What are the key properties of 3-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-thiol?
3-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-thiol has a molecular weight of 209.20 g/mol, XLogP of 1.15, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-thiol is sourced from PubChem (CID 19978585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).