2-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylsulfanylpropan-2-ol

C17H14ClFN2O2S — CID 57328831

IUPAC2-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylsulfanylpropan-2-ol
SMILESCC(O)(CSc1ccccc1)c1nc(-c2ccc(F)c(Cl)c2)no1
InChIInChI=1S/C17H14ClFN2O2S/c1-17(22,10-24-12-5-3-2-4-6-12)16-20-15(21-23-16)11-7-8-14(19)13(18)9-11/h2-9,22H,10H2,1H3
InChIKeyIFRDDBPCOSYMKI-UHFFFAOYSA-N
MW364.83 g/mol
LogP4.53
Rot. Bonds5

About 2-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylsulfanylpropan-2-ol

2-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylsulfanylpropan-2-ol (PubChem CID 57328831) has the molecular formula C17H14ClFN2O2S and a molecular weight of 364.83 g/mol. Its IUPAC name is 2-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylsulfanylpropan-2-ol.

Molecular Properties

Compound Name2-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylsulfanylpropan-2-ol
PubChem CID57328831
Molecular FormulaC17H14ClFN2O2S
Molecular Weight364.83 g/mol
Exact Mass364.04
IUPAC Name2-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylsulfanylpropan-2-ol
SMILESCC(O)(CSc1ccccc1)c1nc(-c2ccc(F)c(Cl)c2)no1
InChIInChI=1S/C17H14ClFN2O2S/c1-17(22,10-24-12-5-3-2-4-6-12)16-20-15(21-23-16)11-7-8-14(19)13(18)9-11/h2-9,22H,10H2,1H3
InChIKeyIFRDDBPCOSYMKI-UHFFFAOYSA-N
XLogP4.53
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylsulfanylpropan-2-ol?
The IUPAC name of 2-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylsulfanylpropan-2-ol (CID 57328831) is 2-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylsulfanylpropan-2-ol.
What is the SMILES notation for 2-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylsulfanylpropan-2-ol?
The canonical SMILES for 2-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylsulfanylpropan-2-ol is CC(O)(CSc1ccccc1)c1nc(-c2ccc(F)c(Cl)c2)no1.
What is the InChIKey of 2-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylsulfanylpropan-2-ol?
The InChIKey is IFRDDBPCOSYMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2O2S/c1-17(22,10-24-12-5-3-2-4-6-12)16-20-15(21-23-16)11-7-8-14(19)13(18)9-11/h2-9,22H,10H2,1H3.
What are the key properties of 2-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylsulfanylpropan-2-ol?
2-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylsulfanylpropan-2-ol has a molecular weight of 364.83 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylsulfanylpropan-2-ol is sourced from PubChem (CID 57328831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).