2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylsulfonylphenyl)ethanol

C20H20FN3O3S2 — CID 112839882

IUPAC2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylsulfonylphenyl)ethanol
SMILESC=CCn1c(SCC(O)c2ccc(S(C)(=O)=O)cc2)nnc1-c1ccccc1F
InChIInChI=1S/C20H20FN3O3S2/c1-3-12-24-19(16-6-4-5-7-17(16)21)22-23-20(24)28-13-18(25)14-8-10-15(11-9-14)29(2,26)27/h3-11,18,25H,1,12-13H2,2H3
InChIKeyFJVZPUSJPUURFW-UHFFFAOYSA-N
MW433.53 g/mol
LogP3.50
Rot. Bonds8

About 2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylsulfonylphenyl)ethanol

2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylsulfonylphenyl)ethanol (PubChem CID 112839882) has the molecular formula C20H20FN3O3S2 and a molecular weight of 433.53 g/mol. Its IUPAC name is 2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylsulfonylphenyl)ethanol.

Molecular Properties

Compound Name2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylsulfonylphenyl)ethanol
PubChem CID112839882
Molecular FormulaC20H20FN3O3S2
Molecular Weight433.53 g/mol
Exact Mass433.09
IUPAC Name2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylsulfonylphenyl)ethanol
SMILESC=CCn1c(SCC(O)c2ccc(S(C)(=O)=O)cc2)nnc1-c1ccccc1F
InChIInChI=1S/C20H20FN3O3S2/c1-3-12-24-19(16-6-4-5-7-17(16)21)22-23-20(24)28-13-18(25)14-8-10-15(11-9-14)29(2,26)27/h3-11,18,25H,1,12-13H2,2H3
InChIKeyFJVZPUSJPUURFW-UHFFFAOYSA-N
XLogP3.50
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylsulfonylphenyl)ethanol?
The IUPAC name of 2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylsulfonylphenyl)ethanol (CID 112839882) is 2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylsulfonylphenyl)ethanol.
What is the SMILES notation for 2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylsulfonylphenyl)ethanol?
The canonical SMILES for 2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylsulfonylphenyl)ethanol is C=CCn1c(SCC(O)c2ccc(S(C)(=O)=O)cc2)nnc1-c1ccccc1F.
What is the InChIKey of 2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylsulfonylphenyl)ethanol?
The InChIKey is FJVZPUSJPUURFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3S2/c1-3-12-24-19(16-6-4-5-7-17(16)21)22-23-20(24)28-13-18(25)14-8-10-15(11-9-14)29(2,26)27/h3-11,18,25H,1,12-13H2,2H3.
What are the key properties of 2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylsulfonylphenyl)ethanol?
2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylsulfonylphenyl)ethanol has a molecular weight of 433.53 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylsulfonylphenyl)ethanol is sourced from PubChem (CID 112839882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).