3-[[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-methylamino]propanenitrile

C12H10Cl2N4O — CID 133381650

IUPAC3-[[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-methylamino]propanenitrile
SMILESCN(CCC#N)c1nc(-c2cc(Cl)cc(Cl)c2)no1
InChIInChI=1S/C12H10Cl2N4O/c1-18(4-2-3-15)12-16-11(17-19-12)8-5-9(13)7-10(14)6-8/h5-7H,2,4H2,1H3
InChIKeyWZRFFLVFXHJOAJ-UHFFFAOYSA-N
MW297.15 g/mol
LogP3.39
Rot. Bonds4

About 3-[[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-methylamino]propanenitrile

3-[[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-methylamino]propanenitrile (PubChem CID 133381650) has the molecular formula C12H10Cl2N4O and a molecular weight of 297.15 g/mol. Its IUPAC name is 3-[[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-methylamino]propanenitrile
PubChem CID133381650
Molecular FormulaC12H10Cl2N4O
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC Name3-[[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-methylamino]propanenitrile
SMILESCN(CCC#N)c1nc(-c2cc(Cl)cc(Cl)c2)no1
InChIInChI=1S/C12H10Cl2N4O/c1-18(4-2-3-15)12-16-11(17-19-12)8-5-9(13)7-10(14)6-8/h5-7H,2,4H2,1H3
InChIKeyWZRFFLVFXHJOAJ-UHFFFAOYSA-N
XLogP3.39
TPSA65.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-Chlorophenyl)-1,2,4-oxadiazol-5-amine
CID 20351558
3-(3-Chlorophenyl)-5-methyl-1,2,4-oxadiazole
CID 10943389
N-[(3-chlorophenyl)methyl]-3-phenyl-1,2,4-oxadiazol-5-amine
CID 46342023
N-[(3-chlorophenyl)methyl]-3-(2-fluorophenyl)-1,2,4-oxadiazol-5-amine
CID 46342081
3-(3,5-Dichlorophenyl)-5-(4-methylpiperazin-1-yl)-1,2,4-oxadiazole
CID 137987525
3-(3-chloro-4-fluorophenyl)-N-methyl-1,2,4-oxadiazol-5-amine
CID 63086855
3-(3-chloro-4-fluorophenyl)-N-ethyl-1,2,4-oxadiazol-5-amine
CID 63086856
3-(3-chloro-4-fluorophenyl)-N-propyl-1,2,4-oxadiazol-5-amine
CID 63086857
3-(3-chloro-4-fluorophenyl)-N-propan-2-yl-1,2,4-oxadiazol-5-amine
CID 63087025
3-(3-chloro-4-fluorophenyl)-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine
CID 63087189
N-[(4-chloro-3-fluorophenyl)methyl]-N-methyl-3-propan-2-yl-1,2,4-oxadiazol-5-amine
CID 133431058
3-(3-Chlorophenyl)-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2,4-oxadiazole
CID 133431578

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-methylamino]propanenitrile?
The IUPAC name of 3-[[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-methylamino]propanenitrile (CID 133381650) is 3-[[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-methylamino]propanenitrile.
What is the SMILES notation for 3-[[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-methylamino]propanenitrile?
The canonical SMILES for 3-[[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-methylamino]propanenitrile is CN(CCC#N)c1nc(-c2cc(Cl)cc(Cl)c2)no1.
What is the InChIKey of 3-[[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-methylamino]propanenitrile?
The InChIKey is WZRFFLVFXHJOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N4O/c1-18(4-2-3-15)12-16-11(17-19-12)8-5-9(13)7-10(14)6-8/h5-7H,2,4H2,1H3.
What are the key properties of 3-[[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-methylamino]propanenitrile?
3-[[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-methylamino]propanenitrile has a molecular weight of 297.15 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-methylamino]propanenitrile is sourced from PubChem (CID 133381650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).