3-(3-fluoro-4-methylphenyl)-5-[3-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4-oxadiazole

C20H17F2N5OS — CID 55529603

IUPAC3-(3-fluoro-4-methylphenyl)-5-[3-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(CCCSc3n[nH]c(-c4ccccc4F)n3)n2)cc1F
InChIInChI=1S/C20H17F2N5OS/c1-12-8-9-13(11-16(12)22)18-23-17(28-27-18)7-4-10-29-20-24-19(25-26-20)14-5-2-3-6-15(14)21/h2-3,5-6,8-9,11H,4,7,10H2,1H3,(H,24,25,26)
InChIKeyJRWZQKYSKPHGJC-UHFFFAOYSA-N
MW413.45 g/mol
LogP4.83
Rot. Bonds7

About 3-(3-fluoro-4-methylphenyl)-5-[3-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4-oxadiazole

3-(3-fluoro-4-methylphenyl)-5-[3-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4-oxadiazole (PubChem CID 55529603) has the molecular formula C20H17F2N5OS and a molecular weight of 413.45 g/mol. Its IUPAC name is 3-(3-fluoro-4-methylphenyl)-5-[3-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-fluoro-4-methylphenyl)-5-[3-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4-oxadiazole
PubChem CID55529603
Molecular FormulaC20H17F2N5OS
Molecular Weight413.45 g/mol
Exact Mass413.11
IUPAC Name3-(3-fluoro-4-methylphenyl)-5-[3-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(CCCSc3n[nH]c(-c4ccccc4F)n3)n2)cc1F
InChIInChI=1S/C20H17F2N5OS/c1-12-8-9-13(11-16(12)22)18-23-17(28-27-18)7-4-10-29-20-24-19(25-26-20)14-5-2-3-6-15(14)21/h2-3,5-6,8-9,11H,4,7,10H2,1H3,(H,24,25,26)
InChIKeyJRWZQKYSKPHGJC-UHFFFAOYSA-N
XLogP4.83
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3-fluoro-4-methylphenyl)-5-[3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4-oxadiazole
CID 55529450
3-(3-fluoro-4-methylphenyl)-5-[3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4-oxadiazole
CID 55529469
2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 61273245
2-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl-methylamino]ethanol
CID 111102002
4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63349162
4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 7398560
3-(3-fluoro-4-methylphenyl)-5-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2,4-oxadiazole
CID 51339767
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 39606527
3-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
CID 71943476
3-(2-methylphenyl)-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 90854396
1-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl-methylamino]-2-methylpropan-2-ol
CID 111336146
6-chloro-4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 7398486

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methylphenyl)-5-[3-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-fluoro-4-methylphenyl)-5-[3-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4-oxadiazole (CID 55529603) is 3-(3-fluoro-4-methylphenyl)-5-[3-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-fluoro-4-methylphenyl)-5-[3-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-fluoro-4-methylphenyl)-5-[3-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4-oxadiazole is Cc1ccc(-c2noc(CCCSc3n[nH]c(-c4ccccc4F)n3)n2)cc1F.
What is the InChIKey of 3-(3-fluoro-4-methylphenyl)-5-[3-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4-oxadiazole?
The InChIKey is JRWZQKYSKPHGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5OS/c1-12-8-9-13(11-16(12)22)18-23-17(28-27-18)7-4-10-29-20-24-19(25-26-20)14-5-2-3-6-15(14)21/h2-3,5-6,8-9,11H,4,7,10H2,1H3,(H,24,25,26).
What are the key properties of 3-(3-fluoro-4-methylphenyl)-5-[3-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4-oxadiazole?
3-(3-fluoro-4-methylphenyl)-5-[3-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4-oxadiazole has a molecular weight of 413.45 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methylphenyl)-5-[3-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4-oxadiazole is sourced from PubChem (CID 55529603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).