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

C12H12N4O — CID 55101582

IUPAC3-[3-(2-aminopropyl)-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESCC(N)Cc1noc(-c2cccc(C#N)c2)n1
InChIInChI=1S/C12H12N4O/c1-8(14)5-11-15-12(17-16-11)10-4-2-3-9(6-10)7-13/h2-4,6,8H,5,14H2,1H3
InChIKeyDTFWXFLGOLUBPW-UHFFFAOYSA-N
MW228.25 g/mol
LogP1.50
Rot. Bonds3

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

3-[3-(2-aminopropyl)-1,2,4-oxadiazol-5-yl]benzonitrile (PubChem CID 55101582) has the molecular formula C12H12N4O and a molecular weight of 228.25 g/mol. Its IUPAC name is 3-[3-(2-aminopropyl)-1,2,4-oxadiazol-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-(2-aminopropyl)-1,2,4-oxadiazol-5-yl]benzonitrile
PubChem CID55101582
Molecular FormulaC12H12N4O
Molecular Weight228.25 g/mol
Exact Mass228.10
IUPAC Name3-[3-(2-aminopropyl)-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESCC(N)Cc1noc(-c2cccc(C#N)c2)n1
InChIInChI=1S/C12H12N4O/c1-8(14)5-11-15-12(17-16-11)10-4-2-3-9(6-10)7-13/h2-4,6,8H,5,14H2,1H3
InChIKeyDTFWXFLGOLUBPW-UHFFFAOYSA-N
XLogP1.50
TPSA88.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 113233905
3-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 104676718
1-[5-(3-chloro-4-iodophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 103211770
1-[5-(1,3-dihydro-2-benzofuran-5-yl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 63744389
1-[5-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 63190077
3-[(2R)-2-aminopropyl]benzonitrile
CID 130739273
1-[5-(5-bromothiophen-3-yl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 107965393
3-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106526038
1-[5-(3-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 62921536
1-[5-(2,3-difluorophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 62660245
3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106527338
ethane;3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)benzonitrile
CID 91230916

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-aminopropyl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The IUPAC name of 3-[3-(2-aminopropyl)-1,2,4-oxadiazol-5-yl]benzonitrile (CID 55101582) is 3-[3-(2-aminopropyl)-1,2,4-oxadiazol-5-yl]benzonitrile.
What is the SMILES notation for 3-[3-(2-aminopropyl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The canonical SMILES for 3-[3-(2-aminopropyl)-1,2,4-oxadiazol-5-yl]benzonitrile is CC(N)Cc1noc(-c2cccc(C#N)c2)n1.
What is the InChIKey of 3-[3-(2-aminopropyl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The InChIKey is DTFWXFLGOLUBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O/c1-8(14)5-11-15-12(17-16-11)10-4-2-3-9(6-10)7-13/h2-4,6,8H,5,14H2,1H3.
What are the key properties of 3-[3-(2-aminopropyl)-1,2,4-oxadiazol-5-yl]benzonitrile?
3-[3-(2-aminopropyl)-1,2,4-oxadiazol-5-yl]benzonitrile has a molecular weight of 228.25 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-aminopropyl)-1,2,4-oxadiazol-5-yl]benzonitrile is sourced from PubChem (CID 55101582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).