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

C13H13N3OS — CID 6462214

IUPAC2-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile
SMILESCCCc1nnc(SCc2ccccc2C#N)o1
InChIInChI=1S/C13H13N3OS/c1-2-5-12-15-16-13(17-12)18-9-11-7-4-3-6-10(11)8-14/h3-4,6-7H,2,5,9H2,1H3
InChIKeyGDBIERFYMHQWEA-UHFFFAOYSA-N
MW259.33 g/mol
LogP3.19
Rot. Bonds5

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

2-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile (PubChem CID 6462214) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is 2-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile
PubChem CID6462214
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name2-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile
SMILESCCCc1nnc(SCc2ccccc2C#N)o1
InChIInChI=1S/C13H13N3OS/c1-2-5-12-15-16-13(17-12)18-9-11-7-4-3-6-10(11)8-14/h3-4,6-7H,2,5,9H2,1H3
InChIKeyGDBIERFYMHQWEA-UHFFFAOYSA-N
XLogP3.19
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 53.19
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-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile
CID 4004788
2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile
CID 35525962
2-[[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile
CID 1467879
2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzonitrile
CID 103520188
2-[(1-methoxyisoquinolin-4-yl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole
CID 126832214
2-[4-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile
CID 31157026
2-[(3-bromophenyl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole
CID 28563619
ethyl 5-[(3-cyano-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 107114005
2-benzylsulfanyl-5-ethyl-1,3,4-oxadiazole
CID 8708192
3-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol
CID 62253113
2-[4-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile
CID 30289917

Frequently Asked Questions

What is the IUPAC name of 2-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 2-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile (CID 6462214) is 2-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile is CCCc1nnc(SCc2ccccc2C#N)o1.
What is the InChIKey of 2-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile?
The InChIKey is GDBIERFYMHQWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c1-2-5-12-15-16-13(17-12)18-9-11-7-4-3-6-10(11)8-14/h3-4,6-7H,2,5,9H2,1H3.
What are the key properties of 2-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile?
2-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile has a molecular weight of 259.33 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 6462214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).