2-phenyl-5-[5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazole

C14H9F3N4O2S — CID 19811954

IUPAC2-phenyl-5-[5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazole
SMILESFC(F)=C(F)CCSc1nnc(-c2nnc(-c3ccccc3)o2)o1
InChIInChI=1S/C14H9F3N4O2S/c15-9(10(16)17)6-7-24-14-21-20-13(23-14)12-19-18-11(22-12)8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyASRCAZGFZUTRFC-UHFFFAOYSA-N
MW354.31 g/mol
LogP4.35
Rot. Bonds6

About 2-phenyl-5-[5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazole

2-phenyl-5-[5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazole (PubChem CID 19811954) has the molecular formula C14H9F3N4O2S and a molecular weight of 354.31 g/mol. Its IUPAC name is 2-phenyl-5-[5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-phenyl-5-[5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazole
PubChem CID19811954
Molecular FormulaC14H9F3N4O2S
Molecular Weight354.31 g/mol
Exact Mass354.04
IUPAC Name2-phenyl-5-[5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazole
SMILESFC(F)=C(F)CCSc1nnc(-c2nnc(-c3ccccc3)o2)o1
InChIInChI=1S/C14H9F3N4O2S/c15-9(10(16)17)6-7-24-14-21-20-13(23-14)12-19-18-11(22-12)8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyASRCAZGFZUTRFC-UHFFFAOYSA-N
XLogP4.35
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-pyridin-4-yl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole
CID 1487991
2-(4-bromophenyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole
CID 23035412
2-dodecylsulfanyl-5-phenyl-1,3,4-oxadiazole
CID 54590696
2-phenyl-5-[2-(4-phenylpiperazin-1-yl)ethylsulfanyl]-1,3,4-oxadiazole
CID 53495037
2-(2-methylsulfonylethylsulfanyl)-5-phenyl-1,3,4-oxadiazole
CID 47096897
2-propan-2-yl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole
CID 86155661
2-phenyl-5-[[2,4,6-trimethyl-3,5-bis[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 139079587
N-[(2-chlorophenyl)methyl]-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 51303445
1-(4-methylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 828968
2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione
CID 7459288
N-(4-methoxyphenyl)-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 60529197
2-phenyl-5-(trifluoromethylsulfanyl)-1,3,4-oxadiazole
CID 156769453

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-[5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-phenyl-5-[5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazole (CID 19811954) is 2-phenyl-5-[5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-phenyl-5-[5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-phenyl-5-[5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazole is FC(F)=C(F)CCSc1nnc(-c2nnc(-c3ccccc3)o2)o1.
What is the InChIKey of 2-phenyl-5-[5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazole?
The InChIKey is ASRCAZGFZUTRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N4O2S/c15-9(10(16)17)6-7-24-14-21-20-13(23-14)12-19-18-11(22-12)8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of 2-phenyl-5-[5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazole?
2-phenyl-5-[5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazole has a molecular weight of 354.31 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-[5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 19811954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).