2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile

C13H14N4OS — CID 3167589

IUPAC2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile
SMILESCc1ccc(NCc2nnc(SCC#N)o2)c(C)c1
InChIInChI=1S/C13H14N4OS/c1-9-3-4-11(10(2)7-9)15-8-12-16-17-13(18-12)19-6-5-14/h3-4,7,15H,6,8H2,1-2H3
InChIKeyLAAVEYJOJKUVJG-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.91
Rot. Bonds5

About 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile

2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile (PubChem CID 3167589) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile
PubChem CID3167589
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC Name2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile
SMILESCc1ccc(NCc2nnc(SCC#N)o2)c(C)c1
InChIInChI=1S/C13H14N4OS/c1-9-3-4-11(10(2)7-9)15-8-12-16-17-13(18-12)19-6-5-14/h3-4,7,15H,6,8H2,1-2H3
InChIKeyLAAVEYJOJKUVJG-UHFFFAOYSA-N
XLogP2.91
TPSA74.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile (CID 3167589) is 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile is Cc1ccc(NCc2nnc(SCC#N)o2)c(C)c1.
What is the InChIKey of 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile?
The InChIKey is LAAVEYJOJKUVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-9-3-4-11(10(2)7-9)15-8-12-16-17-13(18-12)19-6-5-14/h3-4,7,15H,6,8H2,1-2H3.
What are the key properties of 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile?
2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile has a molecular weight of 274.35 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 3167589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).