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

C17H13N3O2S — CID 1280861

IUPAC3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile
SMILESCOc1ccc(-c2nnc(SCc3cccc(C#N)c3)o2)cc1
InChIInChI=1S/C17H13N3O2S/c1-21-15-7-5-14(6-8-15)16-19-20-17(22-16)23-11-13-4-2-3-12(9-13)10-18/h2-9H,11H2,1H3
InChIKeyRBJPFMLEAKKOLE-UHFFFAOYSA-N
MW323.38 g/mol
LogP3.91
Rot. Bonds5

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

3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile (PubChem CID 1280861) has the molecular formula C17H13N3O2S and a molecular weight of 323.38 g/mol. Its IUPAC name is 3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile
PubChem CID1280861
Molecular FormulaC17H13N3O2S
Molecular Weight323.38 g/mol
Exact Mass323.07
IUPAC Name3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile
SMILESCOc1ccc(-c2nnc(SCc3cccc(C#N)c3)o2)cc1
InChIInChI=1S/C17H13N3O2S/c1-21-15-7-5-14(6-8-15)16-19-20-17(22-16)23-11-13-4-2-3-12(9-13)10-18/h2-9H,11H2,1H3
InChIKeyRBJPFMLEAKKOLE-UHFFFAOYSA-N
XLogP3.91
TPSA71.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-Methoxyphenyl)-5-phenyl-1,3,4-oxadiazole
CID 70052
2-(4-Methoxyphenyl)-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 622283
2-(4-Iodophenyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 46227022
4-[(5-Naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl 4-methoxybenzoate
CID 1999882
2-(2,3-Dihydro-1-benzofuran-5-yl)-5-[(3-fluorobenzyl)thio]-1,3,4-oxadiazole
CID 44590237
2-(2,3-Dihydro-1-benzofuran-5-yl)-5-[(4-methoxybenzyl)thio]-1,3,4-oxadiazole
CID 44590238
Oxadiazole derivative, 20g
CID 44590242
Oxadiazole derivative, 20i
CID 44590275
Oxadiazole derivative, 20h
CID 44590376
5-[[[5-(2,3-Dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazol-2-yl]thio]methyl]-2-methoxybenzonitrile
CID 44590378
Oxadiazole derivative, 20m
CID 44590379
3-[[[5-[3-(4-Methoxyphenyl)-1-benzofuran-5-yl]-1,3,4-oxadiazol-2-yl]thio]methyl]benzonitrile
CID 44590535

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile (CID 1280861) is 3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile is COc1ccc(-c2nnc(SCc3cccc(C#N)c3)o2)cc1.
What is the InChIKey of 3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile?
The InChIKey is RBJPFMLEAKKOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2S/c1-21-15-7-5-14(6-8-15)16-19-20-17(22-16)23-11-13-4-2-3-12(9-13)10-18/h2-9H,11H2,1H3.
What are the key properties of 3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile?
3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile has a molecular weight of 323.38 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 1280861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).