3-(1-chloropropyl)-5-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazole

C14H17ClN2O — CID 103095583

IUPAC3-(1-chloropropyl)-5-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazole
SMILESCCC(Cl)c1noc(Cc2ccc(C)c(C)c2)n1
InChIInChI=1S/C14H17ClN2O/c1-4-12(15)14-16-13(18-17-14)8-11-6-5-9(2)10(3)7-11/h5-7,12H,4,8H2,1-3H3
InChIKeyHRZLUFLULVRHJC-UHFFFAOYSA-N
MW264.76 g/mol
LogP3.97
Rot. Bonds4

About 3-(1-chloropropyl)-5-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazole

3-(1-chloropropyl)-5-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazole (PubChem CID 103095583) has the molecular formula C14H17ClN2O and a molecular weight of 264.76 g/mol. Its IUPAC name is 3-(1-chloropropyl)-5-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-chloropropyl)-5-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazole
PubChem CID103095583
Molecular FormulaC14H17ClN2O
Molecular Weight264.76 g/mol
Exact Mass264.10
IUPAC Name3-(1-chloropropyl)-5-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazole
SMILESCCC(Cl)c1noc(Cc2ccc(C)c(C)c2)n1
InChIInChI=1S/C14H17ClN2O/c1-4-12(15)14-16-13(18-17-14)8-11-6-5-9(2)10(3)7-11/h5-7,12H,4,8H2,1-3H3
InChIKeyHRZLUFLULVRHJC-UHFFFAOYSA-N
XLogP3.97
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[[5-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]ethanamine
CID 62538489
3-(1-chloropropyl)-5-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole
CID 103095530
N-[[5-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
CID 62538490
1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 55202789
3-(1-chloropropyl)-5-(2-methylsulfanylethyl)-1,2,4-oxadiazole
CID 103095693
5-(3-chloro-4-methylphenyl)-3-(1-chloropropyl)-1,2,4-oxadiazole
CID 103095689
3-[(3,4-dimethylphenyl)methyl]-1,4,2-dioxazol-5-one
CID 162164289
1-[5-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanol
CID 102660586
3-(1-chloropropyl)-5-octyl-1,2,4-oxadiazole
CID 103095587
2-[5-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 63045291
1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 62901112
2-(1-chloroethyl)-5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazole
CID 55087095

Frequently Asked Questions

What is the IUPAC name of 3-(1-chloropropyl)-5-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(1-chloropropyl)-5-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazole (CID 103095583) is 3-(1-chloropropyl)-5-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-chloropropyl)-5-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-chloropropyl)-5-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazole is CCC(Cl)c1noc(Cc2ccc(C)c(C)c2)n1.
What is the InChIKey of 3-(1-chloropropyl)-5-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazole?
The InChIKey is HRZLUFLULVRHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O/c1-4-12(15)14-16-13(18-17-14)8-11-6-5-9(2)10(3)7-11/h5-7,12H,4,8H2,1-3H3.
What are the key properties of 3-(1-chloropropyl)-5-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazole?
3-(1-chloropropyl)-5-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazole has a molecular weight of 264.76 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloropropyl)-5-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 103095583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).