[5-(trifluoromethyl)-1H-pyrazol-4-yl] thiocyanate

C5H2F3N3S — CID 154445469

IUPAC[5-(trifluoromethyl)-1H-pyrazol-4-yl] thiocyanate
SMILESN#CSc1cn[nH]c1C(F)(F)F
InChIInChI=1S/C5H2F3N3S/c6-5(7,8)4-3(12-2-9)1-10-11-4/h1H,(H,10,11)
InChIKeyIUJKCZFJDDROSW-UHFFFAOYSA-N
MW193.15 g/mol
LogP2.00
Rot. Bonds1

About [5-(trifluoromethyl)-1H-pyrazol-4-yl] thiocyanate

[5-(trifluoromethyl)-1H-pyrazol-4-yl] thiocyanate (PubChem CID 154445469) has the molecular formula C5H2F3N3S and a molecular weight of 193.15 g/mol. Its IUPAC name is [5-(trifluoromethyl)-1H-pyrazol-4-yl] thiocyanate.

Molecular Properties

Compound Name[5-(trifluoromethyl)-1H-pyrazol-4-yl] thiocyanate
PubChem CID154445469
Molecular FormulaC5H2F3N3S
Molecular Weight193.15 g/mol
Exact Mass192.99
IUPAC Name[5-(trifluoromethyl)-1H-pyrazol-4-yl] thiocyanate
SMILESN#CSc1cn[nH]c1C(F)(F)F
InChIInChI=1S/C5H2F3N3S/c6-5(7,8)4-3(12-2-9)1-10-11-4/h1H,(H,10,11)
InChIKeyIUJKCZFJDDROSW-UHFFFAOYSA-N
XLogP2.00
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.15
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(trifluoromethyl)-1H-pyrazol-4-yl] thiocyanate?
The IUPAC name of [5-(trifluoromethyl)-1H-pyrazol-4-yl] thiocyanate (CID 154445469) is [5-(trifluoromethyl)-1H-pyrazol-4-yl] thiocyanate.
What is the SMILES notation for [5-(trifluoromethyl)-1H-pyrazol-4-yl] thiocyanate?
The canonical SMILES for [5-(trifluoromethyl)-1H-pyrazol-4-yl] thiocyanate is N#CSc1cn[nH]c1C(F)(F)F.
What is the InChIKey of [5-(trifluoromethyl)-1H-pyrazol-4-yl] thiocyanate?
The InChIKey is IUJKCZFJDDROSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2F3N3S/c6-5(7,8)4-3(12-2-9)1-10-11-4/h1H,(H,10,11).
What are the key properties of [5-(trifluoromethyl)-1H-pyrazol-4-yl] thiocyanate?
[5-(trifluoromethyl)-1H-pyrazol-4-yl] thiocyanate has a molecular weight of 193.15 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(trifluoromethyl)-1H-pyrazol-4-yl] thiocyanate is sourced from PubChem (CID 154445469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).