1-methyl-3-(trifluoromethyl)pyrazole-4-thiol

C5H5F3N2S — CID 123615919

IUPAC1-methyl-3-(trifluoromethyl)pyrazole-4-thiol
SMILESCn1cc(S)c(C(F)(F)F)n1
InChIInChI=1S/C5H5F3N2S/c1-10-2-3(11)4(9-10)5(6,7)8/h2,11H,1H3
InChIKeyQCTHQLYHFQAQDQ-UHFFFAOYSA-N
MW182.17 g/mol
LogP1.73
Rot. Bonds

About 1-methyl-3-(trifluoromethyl)pyrazole-4-thiol

1-methyl-3-(trifluoromethyl)pyrazole-4-thiol (PubChem CID 123615919) has the molecular formula C5H5F3N2S and a molecular weight of 182.17 g/mol. Its IUPAC name is 1-methyl-3-(trifluoromethyl)pyrazole-4-thiol.

Molecular Properties

Compound Name1-methyl-3-(trifluoromethyl)pyrazole-4-thiol
PubChem CID123615919
Molecular FormulaC5H5F3N2S
Molecular Weight182.17 g/mol
Exact Mass182.01
IUPAC Name1-methyl-3-(trifluoromethyl)pyrazole-4-thiol
SMILESCn1cc(S)c(C(F)(F)F)n1
InChIInChI=1S/C5H5F3N2S/c1-10-2-3(11)4(9-10)5(6,7)8/h2,11H,1H3
InChIKeyQCTHQLYHFQAQDQ-UHFFFAOYSA-N
XLogP1.73
TPSA17.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-methyl-3-(trifluoromethyl)pyrazole-4-thiol?
The IUPAC name of 1-methyl-3-(trifluoromethyl)pyrazole-4-thiol (CID 123615919) is 1-methyl-3-(trifluoromethyl)pyrazole-4-thiol.
What is the SMILES notation for 1-methyl-3-(trifluoromethyl)pyrazole-4-thiol?
The canonical SMILES for 1-methyl-3-(trifluoromethyl)pyrazole-4-thiol is Cn1cc(S)c(C(F)(F)F)n1.
What is the InChIKey of 1-methyl-3-(trifluoromethyl)pyrazole-4-thiol?
The InChIKey is QCTHQLYHFQAQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3N2S/c1-10-2-3(11)4(9-10)5(6,7)8/h2,11H,1H3.
What are the key properties of 1-methyl-3-(trifluoromethyl)pyrazole-4-thiol?
1-methyl-3-(trifluoromethyl)pyrazole-4-thiol has a molecular weight of 182.17 g/mol, XLogP of 1.73, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(trifluoromethyl)pyrazole-4-thiol is sourced from PubChem (CID 123615919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).