[5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol

C13H12ClF3N2S2 — CID 20623901

IUPAC[5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol
SMILESCn1nc(C(F)(F)F)c(CS)c1SCc1ccc(Cl)cc1
InChIInChI=1S/C13H12ClF3N2S2/c1-19-12(10(6-20)11(18-19)13(15,16)17)21-7-8-2-4-9(14)5-3-8/h2-5,20H,6-7H2,1H3
InChIKeyICVGKYCPXUSUAQ-UHFFFAOYSA-N
MW352.83 g/mol
LogP4.81
Rot. Bonds4

About [5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol

[5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol (PubChem CID 20623901) has the molecular formula C13H12ClF3N2S2 and a molecular weight of 352.83 g/mol. Its IUPAC name is [5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol.

Molecular Properties

Compound Name[5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol
PubChem CID20623901
Molecular FormulaC13H12ClF3N2S2
Molecular Weight352.83 g/mol
Exact Mass352.01
IUPAC Name[5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol
SMILESCn1nc(C(F)(F)F)c(CS)c1SCc1ccc(Cl)cc1
InChIInChI=1S/C13H12ClF3N2S2/c1-19-12(10(6-20)11(18-19)13(15,16)17)21-7-8-2-4-9(14)5-3-8/h2-5,20H,6-7H2,1H3
InChIKeyICVGKYCPXUSUAQ-UHFFFAOYSA-N
XLogP4.81
TPSA17.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.83
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol?
The IUPAC name of [5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol (CID 20623901) is [5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol.
What is the SMILES notation for [5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol?
The canonical SMILES for [5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol is Cn1nc(C(F)(F)F)c(CS)c1SCc1ccc(Cl)cc1.
What is the InChIKey of [5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol?
The InChIKey is ICVGKYCPXUSUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N2S2/c1-19-12(10(6-20)11(18-19)13(15,16)17)21-7-8-2-4-9(14)5-3-8/h2-5,20H,6-7H2,1H3.
What are the key properties of [5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol?
[5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol has a molecular weight of 352.83 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol is sourced from PubChem (CID 20623901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).