3-(3-fluoro-4-methylphenyl)-5-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole

C22H16FN5O2S — CID 17473041

IUPAC3-(3-fluoro-4-methylphenyl)-5-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(CSc3nnc(-c4ccco4)n3-c3ccccc3)n2)cc1F
InChIInChI=1S/C22H16FN5O2S/c1-14-9-10-15(12-17(14)23)20-24-19(30-27-20)13-31-22-26-25-21(18-8-5-11-29-18)28(22)16-6-3-2-4-7-16/h2-12H,13H2,1H3
InChIKeyXHYFBQBOXTVMTD-UHFFFAOYSA-N
MW433.47 g/mol
LogP5.32
Rot. Bonds6

About 3-(3-fluoro-4-methylphenyl)-5-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole

3-(3-fluoro-4-methylphenyl)-5-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 17473041) has the molecular formula C22H16FN5O2S and a molecular weight of 433.47 g/mol. Its IUPAC name is 3-(3-fluoro-4-methylphenyl)-5-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-fluoro-4-methylphenyl)-5-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID17473041
Molecular FormulaC22H16FN5O2S
Molecular Weight433.47 g/mol
Exact Mass433.10
IUPAC Name3-(3-fluoro-4-methylphenyl)-5-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(CSc3nnc(-c4ccco4)n3-c3ccccc3)n2)cc1F
InChIInChI=1S/C22H16FN5O2S/c1-14-9-10-15(12-17(14)23)20-24-19(30-27-20)13-31-22-26-25-21(18-8-5-11-29-18)28(22)16-6-3-2-4-7-16/h2-12H,13H2,1H3
InChIKeyXHYFBQBOXTVMTD-UHFFFAOYSA-N
XLogP5.32
TPSA82.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.47
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-(3-fluoro-4-methylphenyl)-5-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

3-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
CID 71943476
5-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(furan-2-yl)-1,2,4-oxadiazole
CID 30777342
3-(4-chlorophenyl)-5-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 53277856
N,N-diethyl-4-[5-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]aniline
CID 55509665
5-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 21380544
5-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 4214348
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole
CID 5092108
3-[(4-bromophenyl)methylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole
CID 555677
5-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole
CID 46515894
3-(furan-2-yl)-4-phenyl-5-propylsulfanyl-1,2,4-triazole
CID 2451643
3-(3-bromophenyl)-5-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 36750946
3-[(4-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazole
CID 7112522

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methylphenyl)-5-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-fluoro-4-methylphenyl)-5-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (CID 17473041) is 3-(3-fluoro-4-methylphenyl)-5-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-fluoro-4-methylphenyl)-5-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-fluoro-4-methylphenyl)-5-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is Cc1ccc(-c2noc(CSc3nnc(-c4ccco4)n3-c3ccccc3)n2)cc1F.
What is the InChIKey of 3-(3-fluoro-4-methylphenyl)-5-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is XHYFBQBOXTVMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5O2S/c1-14-9-10-15(12-17(14)23)20-24-19(30-27-20)13-31-22-26-25-21(18-8-5-11-29-18)28(22)16-6-3-2-4-7-16/h2-12H,13H2,1H3.
What are the key properties of 3-(3-fluoro-4-methylphenyl)-5-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
3-(3-fluoro-4-methylphenyl)-5-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 433.47 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methylphenyl)-5-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 17473041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).