5-(2-chloroethyl)-3-(2-phenylpropan-2-yl)-1,2,4-oxadiazole

C13H15ClN2O — CID 63084325

IUPAC5-(2-chloroethyl)-3-(2-phenylpropan-2-yl)-1,2,4-oxadiazole
SMILESCC(C)(c1ccccc1)c1noc(CCCl)n1
InChIInChI=1S/C13H15ClN2O/c1-13(2,10-6-4-3-5-7-10)12-15-11(8-9-14)17-16-12/h3-7H,8-9H2,1-2H3
InChIKeyRGZANQCIMJRSOZ-UHFFFAOYSA-N
MW250.73 g/mol
LogP3.18
Rot. Bonds4

About 5-(2-chloroethyl)-3-(2-phenylpropan-2-yl)-1,2,4-oxadiazole

5-(2-chloroethyl)-3-(2-phenylpropan-2-yl)-1,2,4-oxadiazole (PubChem CID 63084325) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 5-(2-chloroethyl)-3-(2-phenylpropan-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(2-chloroethyl)-3-(2-phenylpropan-2-yl)-1,2,4-oxadiazole
PubChem CID63084325
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name5-(2-chloroethyl)-3-(2-phenylpropan-2-yl)-1,2,4-oxadiazole
SMILESCC(C)(c1ccccc1)c1noc(CCCl)n1
InChIInChI=1S/C13H15ClN2O/c1-13(2,10-6-4-3-5-7-10)12-15-11(8-9-14)17-16-12/h3-7H,8-9H2,1-2H3
InChIKeyRGZANQCIMJRSOZ-UHFFFAOYSA-N
XLogP3.18
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 53.18
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

3-[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 79200821
2-methyl-2-[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 115428092
3,3-dimethyl-1-[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63349675
methyl 2-[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474440
2-[[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 104570751
N,3-dimethyl-1-[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63349856
[1-[[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine
CID 81164398
1-[[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrazol-4-amine
CID 63085525
(1R)-1-[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 104899768
N-(2-methylpropyl)-3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-amine
CID 63084528
2-amino-2-[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]ethanol
CID 63084824
[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]methanamine
CID 64759373

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethyl)-3-(2-phenylpropan-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-(2-chloroethyl)-3-(2-phenylpropan-2-yl)-1,2,4-oxadiazole (CID 63084325) is 5-(2-chloroethyl)-3-(2-phenylpropan-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(2-chloroethyl)-3-(2-phenylpropan-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(2-chloroethyl)-3-(2-phenylpropan-2-yl)-1,2,4-oxadiazole is CC(C)(c1ccccc1)c1noc(CCCl)n1.
What is the InChIKey of 5-(2-chloroethyl)-3-(2-phenylpropan-2-yl)-1,2,4-oxadiazole?
The InChIKey is RGZANQCIMJRSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c1-13(2,10-6-4-3-5-7-10)12-15-11(8-9-14)17-16-12/h3-7H,8-9H2,1-2H3.
What are the key properties of 5-(2-chloroethyl)-3-(2-phenylpropan-2-yl)-1,2,4-oxadiazole?
5-(2-chloroethyl)-3-(2-phenylpropan-2-yl)-1,2,4-oxadiazole has a molecular weight of 250.73 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-3-(2-phenylpropan-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 63084325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).