3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one

C18H16FN3O2S — CID 7445839

IUPAC3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
SMILESO=C(CSc1n[nH]c(=O)n1CCc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C18H16FN3O2S/c19-15-8-6-14(7-9-15)16(23)12-25-18-21-20-17(24)22(18)11-10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,20,24)
InChIKeyYMYPZGGBBDLSEI-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.93
Rot. Bonds7

About 3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one

3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one (PubChem CID 7445839) has the molecular formula C18H16FN3O2S and a molecular weight of 357.41 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
PubChem CID7445839
Molecular FormulaC18H16FN3O2S
Molecular Weight357.41 g/mol
Exact Mass357.09
IUPAC Name3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
SMILESO=C(CSc1n[nH]c(=O)n1CCc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C18H16FN3O2S/c19-15-8-6-14(7-9-15)16(23)12-25-18-21-20-17(24)22(18)11-10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,20,24)
InChIKeyYMYPZGGBBDLSEI-UHFFFAOYSA-N
XLogP2.93
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one (CID 7445839) is 3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one is O=C(CSc1n[nH]c(=O)n1CCc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of 3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is YMYPZGGBBDLSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O2S/c19-15-8-6-14(7-9-15)16(23)12-25-18-21-20-17(24)22(18)11-10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,20,24).
What are the key properties of 3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one?
3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 357.41 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 7445839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).