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

C20H14F2N4OS — CID 16620333

IUPAC5-(4-fluorophenyl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
SMILESFc1ccc(/C=C/c2nc(SCc3ncc(-c4ccc(F)cc4)o3)n[nH]2)cc1
InChIInChI=1S/C20H14F2N4OS/c21-15-6-1-13(2-7-15)3-10-18-24-20(26-25-18)28-12-19-23-11-17(27-19)14-4-8-16(22)9-5-14/h1-11H,12H2,(H,24,25,26)/b10-3+
InChIKeyAYSSMPSTIMXYDR-XCVCLJGOSA-N
MW396.42 g/mol
LogP5.20
Rot. Bonds6

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

5-(4-fluorophenyl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole (PubChem CID 16620333) has the molecular formula C20H14F2N4OS and a molecular weight of 396.42 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole.

Molecular Properties

Compound Name5-(4-fluorophenyl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
PubChem CID16620333
Molecular FormulaC20H14F2N4OS
Molecular Weight396.42 g/mol
Exact Mass396.09
IUPAC Name5-(4-fluorophenyl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
SMILESFc1ccc(/C=C/c2nc(SCc3ncc(-c4ccc(F)cc4)o3)n[nH]2)cc1
InChIInChI=1S/C20H14F2N4OS/c21-15-6-1-13(2-7-15)3-10-18-24-20(26-25-18)28-12-19-23-11-17(27-19)14-4-8-16(22)9-5-14/h1-11H,12H2,(H,24,25,26)/b10-3+
InChIKeyAYSSMPSTIMXYDR-XCVCLJGOSA-N
XLogP5.20
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.42
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole?
The IUPAC name of 5-(4-fluorophenyl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole (CID 16620333) is 5-(4-fluorophenyl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole.
What is the SMILES notation for 5-(4-fluorophenyl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole?
The canonical SMILES for 5-(4-fluorophenyl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole is Fc1ccc(/C=C/c2nc(SCc3ncc(-c4ccc(F)cc4)o3)n[nH]2)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole?
The InChIKey is AYSSMPSTIMXYDR-XCVCLJGOSA-N. The full InChI is InChI=1S/C20H14F2N4OS/c21-15-6-1-13(2-7-15)3-10-18-24-20(26-25-18)28-12-19-23-11-17(27-19)14-4-8-16(22)9-5-14/h1-11H,12H2,(H,24,25,26)/b10-3+.
What are the key properties of 5-(4-fluorophenyl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole?
5-(4-fluorophenyl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole has a molecular weight of 396.42 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole is sourced from PubChem (CID 16620333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).