3-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropane-1-thiol

C13H12ClF3N2S2 — CID 46174963

IUPAC3-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropane-1-thiol
SMILESFC(F)(F)c1cc(SCCCS)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C13H12ClF3N2S2/c14-9-2-4-10(5-3-9)19-12(21-7-1-6-20)8-11(18-19)13(15,16)17/h2-5,8,20H,1,6-7H2
InChIKeyMPZMEWNLJTUCSU-UHFFFAOYSA-N
MW352.83 g/mol
LogP4.96
Rot. Bonds5

About 3-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropane-1-thiol

3-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropane-1-thiol (PubChem CID 46174963) has the molecular formula C13H12ClF3N2S2 and a molecular weight of 352.83 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropane-1-thiol.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropane-1-thiol
PubChem CID46174963
Molecular FormulaC13H12ClF3N2S2
Molecular Weight352.83 g/mol
Exact Mass352.01
IUPAC Name3-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropane-1-thiol
SMILESFC(F)(F)c1cc(SCCCS)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C13H12ClF3N2S2/c14-9-2-4-10(5-3-9)19-12(21-7-1-6-20)8-11(18-19)13(15,16)17/h2-5,8,20H,1,6-7H2
InChIKeyMPZMEWNLJTUCSU-UHFFFAOYSA-N
XLogP4.96
TPSA17.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.83
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropane-1-thiol?
The IUPAC name of 3-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropane-1-thiol (CID 46174963) is 3-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropane-1-thiol.
What is the SMILES notation for 3-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropane-1-thiol?
The canonical SMILES for 3-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropane-1-thiol is FC(F)(F)c1cc(SCCCS)n(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 3-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropane-1-thiol?
The InChIKey is MPZMEWNLJTUCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N2S2/c14-9-2-4-10(5-3-9)19-12(21-7-1-6-20)8-11(18-19)13(15,16)17/h2-5,8,20H,1,6-7H2.
What are the key properties of 3-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropane-1-thiol?
3-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropane-1-thiol has a molecular weight of 352.83 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropane-1-thiol is sourced from PubChem (CID 46174963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).