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

C24H16F2N4OS — CID 4855220

IUPAC5-(4-fluorophenyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
SMILESFc1ccc(-c2cnc(CSc3nnc(-c4ccccc4)n3-c3ccc(F)cc3)o2)cc1
InChIInChI=1S/C24H16F2N4OS/c25-18-8-6-16(7-9-18)21-14-27-22(31-21)15-32-24-29-28-23(17-4-2-1-3-5-17)30(24)20-12-10-19(26)11-13-20/h1-14H,15H2
InChIKeyNAAWSCPJZPKTPW-UHFFFAOYSA-N
MW446.48 g/mol
LogP6.16
Rot. Bonds6

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

5-(4-fluorophenyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole (PubChem CID 4855220) has the molecular formula C24H16F2N4OS and a molecular weight of 446.48 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole.

Molecular Properties

Compound Name5-(4-fluorophenyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
PubChem CID4855220
Molecular FormulaC24H16F2N4OS
Molecular Weight446.48 g/mol
Exact Mass446.10
IUPAC Name5-(4-fluorophenyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
SMILESFc1ccc(-c2cnc(CSc3nnc(-c4ccccc4)n3-c3ccc(F)cc3)o2)cc1
InChIInChI=1S/C24H16F2N4OS/c25-18-8-6-16(7-9-18)21-14-27-22(31-21)15-32-24-29-28-23(17-4-2-1-3-5-17)30(24)20-12-10-19(26)11-13-20/h1-14H,15H2
InChIKeyNAAWSCPJZPKTPW-UHFFFAOYSA-N
XLogP6.16
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.48
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole?
The IUPAC name of 5-(4-fluorophenyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole (CID 4855220) is 5-(4-fluorophenyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole.
What is the SMILES notation for 5-(4-fluorophenyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole?
The canonical SMILES for 5-(4-fluorophenyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole is Fc1ccc(-c2cnc(CSc3nnc(-c4ccccc4)n3-c3ccc(F)cc3)o2)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole?
The InChIKey is NAAWSCPJZPKTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F2N4OS/c25-18-8-6-16(7-9-18)21-14-27-22(31-21)15-32-24-29-28-23(17-4-2-1-3-5-17)30(24)20-12-10-19(26)11-13-20/h1-14H,15H2.
What are the key properties of 5-(4-fluorophenyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole?
5-(4-fluorophenyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole has a molecular weight of 446.48 g/mol, XLogP of 6.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole is sourced from PubChem (CID 4855220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).