3,5-bis(trifluoromethyl)-1H-pyrazole-4-thiol

C5H2F6N2S — CID 123274784

IUPAC3,5-bis(trifluoromethyl)-1H-pyrazole-4-thiol
SMILESFC(F)(F)c1n[nH]c(C(F)(F)F)c1S
InChIInChI=1S/C5H2F6N2S/c6-4(7,8)2-1(14)3(13-12-2)5(9,10)11/h14H,(H,12,13)
InChIKeyHGYWQTFDLVHNFG-UHFFFAOYSA-N
MW236.14 g/mol
LogP2.74
Rot. Bonds

About 3,5-bis(trifluoromethyl)-1H-pyrazole-4-thiol

3,5-bis(trifluoromethyl)-1H-pyrazole-4-thiol (PubChem CID 123274784) has the molecular formula C5H2F6N2S and a molecular weight of 236.14 g/mol. Its IUPAC name is 3,5-bis(trifluoromethyl)-1H-pyrazole-4-thiol.

Molecular Properties

Compound Name3,5-bis(trifluoromethyl)-1H-pyrazole-4-thiol
PubChem CID123274784
Molecular FormulaC5H2F6N2S
Molecular Weight236.14 g/mol
Exact Mass235.98
IUPAC Name3,5-bis(trifluoromethyl)-1H-pyrazole-4-thiol
SMILESFC(F)(F)c1n[nH]c(C(F)(F)F)c1S
InChIInChI=1S/C5H2F6N2S/c6-4(7,8)2-1(14)3(13-12-2)5(9,10)11/h14H,(H,12,13)
InChIKeyHGYWQTFDLVHNFG-UHFFFAOYSA-N
XLogP2.74
TPSA28.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.14
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,5-bis(trifluoromethyl)-1H-pyrazole-4-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(trifluoromethyl)-1H-pyrazole-4-thiol?
The IUPAC name of 3,5-bis(trifluoromethyl)-1H-pyrazole-4-thiol (CID 123274784) is 3,5-bis(trifluoromethyl)-1H-pyrazole-4-thiol.
What is the SMILES notation for 3,5-bis(trifluoromethyl)-1H-pyrazole-4-thiol?
The canonical SMILES for 3,5-bis(trifluoromethyl)-1H-pyrazole-4-thiol is FC(F)(F)c1n[nH]c(C(F)(F)F)c1S.
What is the InChIKey of 3,5-bis(trifluoromethyl)-1H-pyrazole-4-thiol?
The InChIKey is HGYWQTFDLVHNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2F6N2S/c6-4(7,8)2-1(14)3(13-12-2)5(9,10)11/h14H,(H,12,13).
What are the key properties of 3,5-bis(trifluoromethyl)-1H-pyrazole-4-thiol?
3,5-bis(trifluoromethyl)-1H-pyrazole-4-thiol has a molecular weight of 236.14 g/mol, XLogP of 2.74, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(trifluoromethyl)-1H-pyrazole-4-thiol is sourced from PubChem (CID 123274784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).