1-(4-fluorophenyl)-2-[[5-(2-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone

C19H18FN3O2S — CID 22333102

IUPAC1-(4-fluorophenyl)-2-[[5-(2-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCCOc1ccccc1-c1nc(SCC(=O)c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C19H18FN3O2S/c1-2-11-25-17-6-4-3-5-15(17)18-21-19(23-22-18)26-12-16(24)13-7-9-14(20)10-8-13/h3-10H,2,11-12H2,1H3,(H,21,22,23)
InChIKeyGRPHIISFBUGJOL-UHFFFAOYSA-N
MW371.44 g/mol
LogP4.37
Rot. Bonds8

About 1-(4-fluorophenyl)-2-[[5-(2-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(4-fluorophenyl)-2-[[5-(2-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 22333102) has the molecular formula C19H18FN3O2S and a molecular weight of 371.44 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[[5-(2-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[[5-(2-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID22333102
Molecular FormulaC19H18FN3O2S
Molecular Weight371.44 g/mol
Exact Mass371.11
IUPAC Name1-(4-fluorophenyl)-2-[[5-(2-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCCOc1ccccc1-c1nc(SCC(=O)c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C19H18FN3O2S/c1-2-11-25-17-6-4-3-5-15(17)18-21-19(23-22-18)26-12-16(24)13-7-9-14(20)10-8-13/h3-10H,2,11-12H2,1H3,(H,21,22,23)
InChIKeyGRPHIISFBUGJOL-UHFFFAOYSA-N
XLogP4.37
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[[5-(2-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-[[5-(2-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 22333102) is 1-(4-fluorophenyl)-2-[[5-(2-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[[5-(2-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-[[5-(2-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is CCCOc1ccccc1-c1nc(SCC(=O)c2ccc(F)cc2)n[nH]1.
What is the InChIKey of 1-(4-fluorophenyl)-2-[[5-(2-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is GRPHIISFBUGJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O2S/c1-2-11-25-17-6-4-3-5-15(17)18-21-19(23-22-18)26-12-16(24)13-7-9-14(20)10-8-13/h3-10H,2,11-12H2,1H3,(H,21,22,23).
What are the key properties of 1-(4-fluorophenyl)-2-[[5-(2-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-fluorophenyl)-2-[[5-(2-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 371.44 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[[5-(2-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 22333102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).