3-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-thiophen-2-yl-1,2-oxazole

C18H13FN4OS2 — CID 16620290

IUPAC3-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-thiophen-2-yl-1,2-oxazole
SMILESFc1ccc(/C=C/c2nc(SCc3cc(-c4cccs4)on3)n[nH]2)cc1
InChIInChI=1S/C18H13FN4OS2/c19-13-6-3-12(4-7-13)5-8-17-20-18(22-21-17)26-11-14-10-15(24-23-14)16-2-1-9-25-16/h1-10H,11H2,(H,20,21,22)/b8-5+
InChIKeyLGJKKTRXAICCCZ-VMPITWQZSA-N
MW384.46 g/mol
LogP5.12
Rot. Bonds6

About 3-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-thiophen-2-yl-1,2-oxazole

3-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-thiophen-2-yl-1,2-oxazole (PubChem CID 16620290) has the molecular formula C18H13FN4OS2 and a molecular weight of 384.46 g/mol. Its IUPAC name is 3-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-thiophen-2-yl-1,2-oxazole.

Molecular Properties

Compound Name3-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-thiophen-2-yl-1,2-oxazole
PubChem CID16620290
Molecular FormulaC18H13FN4OS2
Molecular Weight384.46 g/mol
Exact Mass384.05
IUPAC Name3-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-thiophen-2-yl-1,2-oxazole
SMILESFc1ccc(/C=C/c2nc(SCc3cc(-c4cccs4)on3)n[nH]2)cc1
InChIInChI=1S/C18H13FN4OS2/c19-13-6-3-12(4-7-13)5-8-17-20-18(22-21-17)26-11-14-10-15(24-23-14)16-2-1-9-25-16/h1-10H,11H2,(H,20,21,22)/b8-5+
InChIKeyLGJKKTRXAICCCZ-VMPITWQZSA-N
XLogP5.12
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.46
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-thiophen-2-yl-1,2-oxazole?
The IUPAC name of 3-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-thiophen-2-yl-1,2-oxazole (CID 16620290) is 3-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-thiophen-2-yl-1,2-oxazole.
What is the SMILES notation for 3-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-thiophen-2-yl-1,2-oxazole?
The canonical SMILES for 3-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-thiophen-2-yl-1,2-oxazole is Fc1ccc(/C=C/c2nc(SCc3cc(-c4cccs4)on3)n[nH]2)cc1.
What is the InChIKey of 3-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-thiophen-2-yl-1,2-oxazole?
The InChIKey is LGJKKTRXAICCCZ-VMPITWQZSA-N. The full InChI is InChI=1S/C18H13FN4OS2/c19-13-6-3-12(4-7-13)5-8-17-20-18(22-21-17)26-11-14-10-15(24-23-14)16-2-1-9-25-16/h1-10H,11H2,(H,20,21,22)/b8-5+.
What are the key properties of 3-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-thiophen-2-yl-1,2-oxazole?
3-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-thiophen-2-yl-1,2-oxazole has a molecular weight of 384.46 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-thiophen-2-yl-1,2-oxazole is sourced from PubChem (CID 16620290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).