3-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)benzonitrile

C16H11N3OS — CID 53495040

IUPAC3-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)benzonitrile
SMILESN#Cc1cccc(-c2nnc(SCc3ccccc3)o2)c1
InChIInChI=1S/C16H11N3OS/c17-10-13-7-4-8-14(9-13)15-18-19-16(20-15)21-11-12-5-2-1-3-6-12/h1-9H,11H2
InChIKeySLXGNRNHPIUNRY-UHFFFAOYSA-N
MW293.35 g/mol
LogP3.90
Rot. Bonds4

About 3-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)benzonitrile

3-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)benzonitrile (PubChem CID 53495040) has the molecular formula C16H11N3OS and a molecular weight of 293.35 g/mol. Its IUPAC name is 3-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)benzonitrile.

Molecular Properties

Compound Name3-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)benzonitrile
PubChem CID53495040
Molecular FormulaC16H11N3OS
Molecular Weight293.35 g/mol
Exact Mass293.06
IUPAC Name3-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)benzonitrile
SMILESN#Cc1cccc(-c2nnc(SCc3ccccc3)o2)c1
InChIInChI=1S/C16H11N3OS/c17-10-13-7-4-8-14(9-13)15-18-19-16(20-15)21-11-12-5-2-1-3-6-12/h1-9H,11H2
InChIKeySLXGNRNHPIUNRY-UHFFFAOYSA-N
XLogP3.90
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzylsulfanyl-5-(3-fluorophenyl)-1,3,4-oxadiazole
CID 53495022
2-(3-methylphenyl)-5-[(4-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 7417780
3-[[5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile
CID 177372334
2-[(3-phenylphenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole
CID 71212253
2-[(4-bromophenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 717082
2-benzylsulfanyl-5-(4-iodophenyl)-1,3,4-oxadiazole
CID 19060735
3-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile
CID 51289641
2-benzylsulfanyl-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole
CID 56970576
2-(3-methylphenyl)-5-(2-phenylethylsulfanyl)-1,3,4-oxadiazole
CID 858898
[4-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]methanol
CID 110005231
2-(benzyldisulfanyl)-5-phenyl-1,3,4-oxadiazole
CID 155545609
3-(5-bromo-1,3,4-oxadiazol-2-yl)benzonitrile
CID 114771083

Frequently Asked Questions

What is the IUPAC name of 3-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)benzonitrile?
The IUPAC name of 3-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)benzonitrile (CID 53495040) is 3-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)benzonitrile.
What is the SMILES notation for 3-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)benzonitrile?
The canonical SMILES for 3-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)benzonitrile is N#Cc1cccc(-c2nnc(SCc3ccccc3)o2)c1.
What is the InChIKey of 3-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)benzonitrile?
The InChIKey is SLXGNRNHPIUNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3OS/c17-10-13-7-4-8-14(9-13)15-18-19-16(20-15)21-11-12-5-2-1-3-6-12/h1-9H,11H2.
What are the key properties of 3-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)benzonitrile?
3-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)benzonitrile has a molecular weight of 293.35 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)benzonitrile is sourced from PubChem (CID 53495040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).