5-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole

C22H16FN5OS2 — CID 1249303

IUPAC5-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
SMILESFc1ccc(-n2c(Cc3ccccc3)nnc2SCc2nc(-c3cccs3)no2)cc1
InChIInChI=1S/C22H16FN5OS2/c23-16-8-10-17(11-9-16)28-19(13-15-5-2-1-3-6-15)25-26-22(28)31-14-20-24-21(27-29-20)18-7-4-12-30-18/h1-12H,13-14H2
InChIKeyWKPFOSNUERXNOJ-UHFFFAOYSA-N
MW449.54 g/mol
LogP5.40
Rot. Bonds7

About 5-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole

5-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole (PubChem CID 1249303) has the molecular formula C22H16FN5OS2 and a molecular weight of 449.54 g/mol. Its IUPAC name is 5-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
PubChem CID1249303
Molecular FormulaC22H16FN5OS2
Molecular Weight449.54 g/mol
Exact Mass449.08
IUPAC Name5-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
SMILESFc1ccc(-n2c(Cc3ccccc3)nnc2SCc2nc(-c3cccs3)no2)cc1
InChIInChI=1S/C22H16FN5OS2/c23-16-8-10-17(11-9-16)28-19(13-15-5-2-1-3-6-15)25-26-22(28)31-14-20-24-21(27-29-20)18-7-4-12-30-18/h1-12H,13-14H2
InChIKeyWKPFOSNUERXNOJ-UHFFFAOYSA-N
XLogP5.40
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.54
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-({[4-methyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-3-phenyl-1,2,4-oxadiazole
CID 1007749
3-Phenyl-5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 707117
2-[[4-(4-Methylphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 974211
4-[4-(4-fluorophenyl)-5-({[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]pyridine
CID 1250396
5-({[4-ethyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]thio}methyl)-3-phenyl-1,2,4-oxadiazole
CID 2212619
5-({[5-benzyl-4-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]thio}methyl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 2227128
5-({[5-benzyl-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]thio}methyl)-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 2231199
2-[(4-Benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 2552706
3-(4-Methylphenyl)-5-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 4125870
5-({[5-Methyl-4-(4-methylphenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}methyl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 16013175
5-({[4-(3,4-Dimethylphenyl)-5-methyl-4H-1,2,4-triazol-3-YL]sulfanyl}methyl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 16013181
3-(4-chlorophenyl)-5-({[4-(4-fluorophenyl)-5-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-1,2,4-oxadiazole
CID 16013196

Frequently Asked Questions

What is the IUPAC name of 5-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole (CID 1249303) is 5-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole is Fc1ccc(-n2c(Cc3ccccc3)nnc2SCc2nc(-c3cccs3)no2)cc1.
What is the InChIKey of 5-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
The InChIKey is WKPFOSNUERXNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5OS2/c23-16-8-10-17(11-9-16)28-19(13-15-5-2-1-3-6-15)25-26-22(28)31-14-20-24-21(27-29-20)18-7-4-12-30-18/h1-12H,13-14H2.
What are the key properties of 5-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
5-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole has a molecular weight of 449.54 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 1249303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).