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

C20H18FN3O2S — CID 2082748

IUPAC2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone
SMILESC=CCn1c(SCC(=O)c2ccccc2OC)nnc1-c1ccccc1F
InChIInChI=1S/C20H18FN3O2S/c1-3-12-24-19(14-8-4-6-10-16(14)21)22-23-20(24)27-13-17(25)15-9-5-7-11-18(15)26-2/h3-11H,1,12-13H2,2H3
InChIKeyVRNPOJPUQHIMSL-UHFFFAOYSA-N
MW383.45 g/mol
LogP4.25
Rot. Bonds8

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

2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone (PubChem CID 2082748) has the molecular formula C20H18FN3O2S and a molecular weight of 383.45 g/mol. Its IUPAC name is 2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone
PubChem CID2082748
Molecular FormulaC20H18FN3O2S
Molecular Weight383.45 g/mol
Exact Mass383.11
IUPAC Name2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone
SMILESC=CCn1c(SCC(=O)c2ccccc2OC)nnc1-c1ccccc1F
InChIInChI=1S/C20H18FN3O2S/c1-3-12-24-19(14-8-4-6-10-16(14)21)22-23-20(24)27-13-17(25)15-9-5-7-11-18(15)26-2/h3-11H,1,12-13H2,2H3
InChIKeyVRNPOJPUQHIMSL-UHFFFAOYSA-N
XLogP4.25
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2-methoxyphenyl)ethanone?
The IUPAC name of 2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone (CID 2082748) is 2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone?
The canonical SMILES for 2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone is C=CCn1c(SCC(=O)c2ccccc2OC)nnc1-c1ccccc1F.
What is the InChIKey of 2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone?
The InChIKey is VRNPOJPUQHIMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O2S/c1-3-12-24-19(14-8-4-6-10-16(14)21)22-23-20(24)27-13-17(25)15-9-5-7-11-18(15)26-2/h3-11H,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-(2-methoxyphenyl)ethanone?
2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone has a molecular weight of 383.45 g/mol, XLogP of 4.25, 8 rotatable bonds, 0 hydrogen bond donors, and 6 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-(2-methoxyphenyl)ethanone is sourced from PubChem (CID 2082748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).