2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile

C17H13N3OS — CID 4004788

IUPAC2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccccc1CSc1nnc(Cc2ccccc2)o1
InChIInChI=1S/C17H13N3OS/c18-11-14-8-4-5-9-15(14)12-22-17-20-19-16(21-17)10-13-6-2-1-3-7-13/h1-9H,10,12H2
InChIKeyGFGFTNLVDGXZFT-UHFFFAOYSA-N
MW307.38 g/mol
LogP3.82
Rot. Bonds5

About 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile

2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile (PubChem CID 4004788) has the molecular formula C17H13N3OS and a molecular weight of 307.38 g/mol. Its IUPAC name is 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile
PubChem CID4004788
Molecular FormulaC17H13N3OS
Molecular Weight307.38 g/mol
Exact Mass307.08
IUPAC Name2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccccc1CSc1nnc(Cc2ccccc2)o1
InChIInChI=1S/C17H13N3OS/c18-11-14-8-4-5-9-15(14)12-22-17-20-19-16(21-17)10-13-6-2-1-3-7-13/h1-9H,10,12H2
InChIKeyGFGFTNLVDGXZFT-UHFFFAOYSA-N
XLogP3.82
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile
CID 6463128
2-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile
CID 6462214
2-[[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile
CID 1467879
2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile
CID 35525962
2-[4-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile
CID 30289917
4-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 7420215
2-benzyl-5-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 17483144
2-[(3-methylphenyl)methyl]-5-[(2-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 146324623
1-[3-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 7420173
2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzonitrile
CID 103520188
2-[4-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile
CID 31157026
1-[3-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 4783731

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile (CID 4004788) is 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile is N#Cc1ccccc1CSc1nnc(Cc2ccccc2)o1.
What is the InChIKey of 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile?
The InChIKey is GFGFTNLVDGXZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3OS/c18-11-14-8-4-5-9-15(14)12-22-17-20-19-16(21-17)10-13-6-2-1-3-7-13/h1-9H,10,12H2.
What are the key properties of 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile?
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile has a molecular weight of 307.38 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 4004788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).