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

C8H11F3N2S2 — CID 46175005

IUPAC3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropane-1-thiol
SMILESCn1nc(C(F)(F)F)cc1SCCCS
InChIInChI=1S/C8H11F3N2S2/c1-13-7(15-4-2-3-14)5-6(12-13)8(9,10)11/h5,14H,2-4H2,1H3
InChIKeyMUZHFJYKADMIQN-UHFFFAOYSA-N
MW256.32 g/mol
LogP2.85
Rot. Bonds4

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

3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropane-1-thiol (PubChem CID 46175005) has the molecular formula C8H11F3N2S2 and a molecular weight of 256.32 g/mol. Its IUPAC name is 3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropane-1-thiol.

Molecular Properties

Compound Name3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropane-1-thiol
PubChem CID46175005
Molecular FormulaC8H11F3N2S2
Molecular Weight256.32 g/mol
Exact Mass256.03
IUPAC Name3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropane-1-thiol
SMILESCn1nc(C(F)(F)F)cc1SCCCS
InChIInChI=1S/C8H11F3N2S2/c1-13-7(15-4-2-3-14)5-6(12-13)8(9,10)11/h5,14H,2-4H2,1H3
InChIKeyMUZHFJYKADMIQN-UHFFFAOYSA-N
XLogP2.85
TPSA17.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 52.85
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'}

Analyze 3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropane-1-thiol with MolForge

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

Launch Full Analysis

Related Compounds

5-(4,4-Difluorobut-3-enylsulfanyl)-1,3-dimethylpyrazole
CID 21850411
5-(4,4-Difluorobut-3-enylsulfanyl)-1,3-dimethylpyrazol-4-amine
CID 21850432
5-(4,4-Difluorobut-3-enylsulfanyl)-1,3-dimethylpyrazole-4-carbonitrile
CID 21850651
1-Methyl-5-(2-methylpropylsulfanyl)-3-(trifluoromethyl)pyrazole
CID 53716391
5-(4,4-Difluorobut-3-enylsulfanyl)-4-iodo-1,3-dimethylpyrazole
CID 54133268
1-Methyl-5-methylthio-3-(trifluoromethyl)pyrazole
CID 59356384
1-Butyl-5-methanesulfonyl-3-(trifluoromethyl)pyrazole
CID 59356394
5-Methanesulfonyl-1-methyl-3-(trifluoromethyl)pyrazole
CID 59356398
1-Butyl-5-methylthio-3-(trifluoromethyl)pyrazole
CID 59356407
CID 69187337
CID 69187337
1-Methyl-5-propan-2-ylsulfonyl-3-(trifluoromethyl)pyrazole
CID 91084070
1,5-Dimethyl-3-(trifluoromethylsulfanyl)pyrazole
CID 118466350

Frequently Asked Questions

What is the IUPAC name of 3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropane-1-thiol?
The IUPAC name of 3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropane-1-thiol (CID 46175005) is 3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropane-1-thiol.
What is the SMILES notation for 3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropane-1-thiol?
The canonical SMILES for 3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropane-1-thiol is Cn1nc(C(F)(F)F)cc1SCCCS.
What is the InChIKey of 3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropane-1-thiol?
The InChIKey is MUZHFJYKADMIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2S2/c1-13-7(15-4-2-3-14)5-6(12-13)8(9,10)11/h5,14H,2-4H2,1H3.
What are the key properties of 3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropane-1-thiol?
3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropane-1-thiol has a molecular weight of 256.32 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropane-1-thiol is sourced from PubChem (CID 46175005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).