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

C14H9N5OS — CID 654523

IUPAC4-[(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2nnc(-c3cnccn3)o2)cc1
InChIInChI=1S/C14H9N5OS/c15-7-10-1-3-11(4-2-10)9-21-14-19-18-13(20-14)12-8-16-5-6-17-12/h1-6,8H,9H2
InChIKeyKNTDYONTKGCDMZ-UHFFFAOYSA-N
MW295.33 g/mol
LogP2.69
Rot. Bonds4

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

4-[(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile (PubChem CID 654523) has the molecular formula C14H9N5OS and a molecular weight of 295.33 g/mol. Its IUPAC name is 4-[(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile
PubChem CID654523
Molecular FormulaC14H9N5OS
Molecular Weight295.33 g/mol
Exact Mass295.05
IUPAC Name4-[(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2nnc(-c3cnccn3)o2)cc1
InChIInChI=1S/C14H9N5OS/c15-7-10-1-3-11(4-2-10)9-21-14-19-18-13(20-14)12-8-16-5-6-17-12/h1-6,8H,9H2
InChIKeyKNTDYONTKGCDMZ-UHFFFAOYSA-N
XLogP2.69
TPSA88.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Yaddle1
CID 171378918
2-[5-(4-Nitro-benzylsulfanyl)-[1,3,4]oxadiazol-2-yl]-pyrazine
CID 1467930
2-[(2-Bromophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-oxadiazole
CID 71453192
2-[(3-Bromophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-oxadiazole
CID 71456714
2-[(3-Chlorophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-oxadiazole
CID 71458555
2-[[1-[(4-Methylphenyl)methyl]triazol-4-yl]methylsulfanyl]-5-pyrazin-2-yl-1,3,4-oxadiazole
CID 156020317
2-[(2-Chlorophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-oxadiazole
CID 71449575
2-[(4-Fluorophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-oxadiazole
CID 71456715
2-({[5-(2-Pyrazinyl)-1,3,4-oxadiazol-2-yl]sulfanyl}methyl)benzonitrile
CID 1467934
2-[5-(Benzylsulfanyl)-1,3,4-oxadiazol-2-yl]pyrazine
CID 1467938
2-[(2,4-Difluorophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-oxadiazole
CID 71451381
2-[(4-Chlorophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-oxadiazole
CID 71454932

Frequently Asked Questions

What is the IUPAC name of 4-[(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile (CID 654523) is 4-[(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile is N#Cc1ccc(CSc2nnc(-c3cnccn3)o2)cc1.
What is the InChIKey of 4-[(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile?
The InChIKey is KNTDYONTKGCDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N5OS/c15-7-10-1-3-11(4-2-10)9-21-14-19-18-13(20-14)12-8-16-5-6-17-12/h1-6,8H,9H2.
What are the key properties of 4-[(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile?
4-[(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile has a molecular weight of 295.33 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 654523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).