5-(trifluoromethyl)-1H-pyrazole-4-thiol

C4H3F3N2S — CID 123654589

IUPAC5-(trifluoromethyl)-1H-pyrazole-4-thiol
SMILESFC(F)(F)c1[nH]ncc1S
InChIInChI=1S/C4H3F3N2S/c5-4(6,7)3-2(10)1-8-9-3/h1,10H,(H,8,9)
InChIKeyAIAANDHYDWSLEW-UHFFFAOYSA-N
MW168.14 g/mol
LogP1.72
Rot. Bonds

About 5-(trifluoromethyl)-1H-pyrazole-4-thiol

5-(trifluoromethyl)-1H-pyrazole-4-thiol (PubChem CID 123654589) has the molecular formula C4H3F3N2S and a molecular weight of 168.14 g/mol. Its IUPAC name is 5-(trifluoromethyl)-1H-pyrazole-4-thiol.

Molecular Properties

Compound Name5-(trifluoromethyl)-1H-pyrazole-4-thiol
PubChem CID123654589
Molecular FormulaC4H3F3N2S
Molecular Weight168.14 g/mol
Exact Mass168.00
IUPAC Name5-(trifluoromethyl)-1H-pyrazole-4-thiol
SMILESFC(F)(F)c1[nH]ncc1S
InChIInChI=1S/C4H3F3N2S/c5-4(6,7)3-2(10)1-8-9-3/h1,10H,(H,8,9)
InChIKeyAIAANDHYDWSLEW-UHFFFAOYSA-N
XLogP1.72
TPSA28.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.14
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-1H-pyrazole-4-thiol?
The IUPAC name of 5-(trifluoromethyl)-1H-pyrazole-4-thiol (CID 123654589) is 5-(trifluoromethyl)-1H-pyrazole-4-thiol.
What is the SMILES notation for 5-(trifluoromethyl)-1H-pyrazole-4-thiol?
The canonical SMILES for 5-(trifluoromethyl)-1H-pyrazole-4-thiol is FC(F)(F)c1[nH]ncc1S.
What is the InChIKey of 5-(trifluoromethyl)-1H-pyrazole-4-thiol?
The InChIKey is AIAANDHYDWSLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3F3N2S/c5-4(6,7)3-2(10)1-8-9-3/h1,10H,(H,8,9).
What are the key properties of 5-(trifluoromethyl)-1H-pyrazole-4-thiol?
5-(trifluoromethyl)-1H-pyrazole-4-thiol has a molecular weight of 168.14 g/mol, XLogP of 1.72, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-1H-pyrazole-4-thiol is sourced from PubChem (CID 123654589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).