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

C20H14FN3OS2 — CID 1364312

IUPAC1-(4-fluorophenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C20H14FN3OS2/c21-15-10-8-14(9-11-15)17(25)13-27-20-23-22-19(18-7-4-12-26-18)24(20)16-5-2-1-3-6-16/h1-12H,13H2
InChIKeyIORVXKUKTVSXFI-UHFFFAOYSA-N
MW395.48 g/mol
LogP5.11
Rot. Bonds6

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

1-(4-fluorophenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 1364312) has the molecular formula C20H14FN3OS2 and a molecular weight of 395.48 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID1364312
Molecular FormulaC20H14FN3OS2
Molecular Weight395.48 g/mol
Exact Mass395.06
IUPAC Name1-(4-fluorophenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C20H14FN3OS2/c21-15-10-8-14(9-11-15)17(25)13-27-20-23-22-19(18-7-4-12-26-18)24(20)16-5-2-1-3-6-16/h1-12H,13H2
InChIKeyIORVXKUKTVSXFI-UHFFFAOYSA-N
XLogP5.11
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.48
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 1364312) is 1-(4-fluorophenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is IORVXKUKTVSXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3OS2/c21-15-10-8-14(9-11-15)17(25)13-27-20-23-22-19(18-7-4-12-26-18)24(20)16-5-2-1-3-6-16/h1-12H,13H2.
What are the key properties of 1-(4-fluorophenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(4-fluorophenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 395.48 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 1364312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).