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

C17H10N4OS — CID 1467879

IUPAC2-[[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(-c2nnc(SCc3ccccc3C#N)o2)cc1
InChIInChI=1S/C17H10N4OS/c18-9-12-5-7-13(8-6-12)16-20-21-17(22-16)23-11-15-4-2-1-3-14(15)10-19/h1-8H,11H2
InChIKeyNOVLGUOMRSZBOJ-UHFFFAOYSA-N
MW318.36 g/mol
LogP3.77
Rot. Bonds4

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

2-[[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile (PubChem CID 1467879) has the molecular formula C17H10N4OS and a molecular weight of 318.36 g/mol. Its IUPAC name is 2-[[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile
PubChem CID1467879
Molecular FormulaC17H10N4OS
Molecular Weight318.36 g/mol
Exact Mass318.06
IUPAC Name2-[[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(-c2nnc(SCc3ccccc3C#N)o2)cc1
InChIInChI=1S/C17H10N4OS/c18-9-12-5-7-13(8-6-12)16-20-21-17(22-16)23-11-15-4-2-1-3-14(15)10-19/h1-8H,11H2
InChIKeyNOVLGUOMRSZBOJ-UHFFFAOYSA-N
XLogP3.77
TPSA86.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile
CID 35525962
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-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile
CID 4004788
2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile
CID 16564937
2-(4-methylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 7816260
3-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)benzonitrile
CID 53495040
2-(4-bromophenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 51139249
2-[4-(difluoromethoxy)phenyl]-5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 78835041
2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzonitrile
CID 103520188
2-[4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile
CID 17466350
2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 17458845

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 2-[[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile (CID 1467879) is 2-[[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile is N#Cc1ccc(-c2nnc(SCc3ccccc3C#N)o2)cc1.
What is the InChIKey of 2-[[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile?
The InChIKey is NOVLGUOMRSZBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N4OS/c18-9-12-5-7-13(8-6-12)16-20-21-17(22-16)23-11-15-4-2-1-3-14(15)10-19/h1-8H,11H2.
What are the key properties of 2-[[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile?
2-[[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile has a molecular weight of 318.36 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 1467879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).