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

C20H15FN4OS — CID 16620225

IUPAC4-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-oxazole
SMILESFc1ccc(/C=C/c2nc(SCc3coc(-c4ccccc4)n3)n[nH]2)cc1
InChIInChI=1S/C20H15FN4OS/c21-16-9-6-14(7-10-16)8-11-18-23-20(25-24-18)27-13-17-12-26-19(22-17)15-4-2-1-3-5-15/h1-12H,13H2,(H,23,24,25)/b11-8+
InChIKeyAUHFBUNXCCKCAI-DHZHZOJOSA-N
MW378.43 g/mol
LogP5.06
Rot. Bonds6

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

4-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-oxazole (PubChem CID 16620225) has the molecular formula C20H15FN4OS and a molecular weight of 378.43 g/mol. Its IUPAC name is 4-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-oxazole.

Molecular Properties

Compound Name4-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-oxazole
PubChem CID16620225
Molecular FormulaC20H15FN4OS
Molecular Weight378.43 g/mol
Exact Mass378.10
IUPAC Name4-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-oxazole
SMILESFc1ccc(/C=C/c2nc(SCc3coc(-c4ccccc4)n3)n[nH]2)cc1
InChIInChI=1S/C20H15FN4OS/c21-16-9-6-14(7-10-16)8-11-18-23-20(25-24-18)27-13-17-12-26-19(22-17)15-4-2-1-3-5-15/h1-12H,13H2,(H,23,24,25)/b11-8+
InChIKeyAUHFBUNXCCKCAI-DHZHZOJOSA-N
XLogP5.06
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.43
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-oxazole?
The IUPAC name of 4-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-oxazole (CID 16620225) is 4-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-oxazole.
What is the SMILES notation for 4-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-oxazole?
The canonical SMILES for 4-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-oxazole is Fc1ccc(/C=C/c2nc(SCc3coc(-c4ccccc4)n3)n[nH]2)cc1.
What is the InChIKey of 4-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-oxazole?
The InChIKey is AUHFBUNXCCKCAI-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H15FN4OS/c21-16-9-6-14(7-10-16)8-11-18-23-20(25-24-18)27-13-17-12-26-19(22-17)15-4-2-1-3-5-15/h1-12H,13H2,(H,23,24,25)/b11-8+.
What are the key properties of 4-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-oxazole?
4-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-oxazole has a molecular weight of 378.43 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-oxazole is sourced from PubChem (CID 16620225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).