1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one

C12H13N3O2 — CID 63344252

IUPAC1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCCC(=O)Cc1nc(Cc2cccnc2)no1
InChIInChI=1S/C12H13N3O2/c1-2-10(16)7-12-14-11(15-17-12)6-9-4-3-5-13-8-9/h3-5,8H,2,6-7H2,1H3
InChIKeySGDQESAMTUNWDJ-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.58
Rot. Bonds5

About 1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one

1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one (PubChem CID 63344252) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one.

Molecular Properties

Compound Name1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one
PubChem CID63344252
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCCC(=O)Cc1nc(Cc2cccnc2)no1
InChIInChI=1S/C12H13N3O2/c1-2-10(16)7-12-14-11(15-17-12)6-9-4-3-5-13-8-9/h3-5,8H,2,6-7H2,1H3
InChIKeySGDQESAMTUNWDJ-UHFFFAOYSA-N
XLogP1.58
TPSA68.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 63344251
1-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63346845
2-[[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 80740840
1-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344884
1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentan-2-one
CID 63346618
5-(2-chloroethyl)-3-(pyridin-3-ylmethyl)-1,2,4-oxadiazole
CID 62551885
1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63345558
N-propyl-1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63352276
2-methyl-3-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 103500486
ethyl 2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butanoate
CID 79474835
1-methoxy-N-propyl-3-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 63352401
1-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 63344195

Frequently Asked Questions

What is the IUPAC name of 1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The IUPAC name of 1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one (CID 63344252) is 1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one.
What is the SMILES notation for 1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The canonical SMILES for 1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one is CCC(=O)Cc1nc(Cc2cccnc2)no1.
What is the InChIKey of 1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The InChIKey is SGDQESAMTUNWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-2-10(16)7-12-14-11(15-17-12)6-9-4-3-5-13-8-9/h3-5,8H,2,6-7H2,1H3.
What are the key properties of 1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one has a molecular weight of 231.25 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one is sourced from PubChem (CID 63344252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).