5-[chloro(phenyl)methyl]-3-(2-methyloxan-2-yl)-1,2,4-oxadiazole

C15H17ClN2O2 — CID 80691775

IUPAC5-[chloro(phenyl)methyl]-3-(2-methyloxan-2-yl)-1,2,4-oxadiazole
SMILESCC1(c2noc(C(Cl)c3ccccc3)n2)CCCCO1
InChIInChI=1S/C15H17ClN2O2/c1-15(9-5-6-10-19-15)14-17-13(20-18-14)12(16)11-7-3-2-4-8-11/h2-4,7-8,12H,5-6,9-10H2,1H3
InChIKeyCWAQMSJPMVTGFI-UHFFFAOYSA-N
MW292.77 g/mol
LogP3.81
Rot. Bonds3

About 5-[chloro(phenyl)methyl]-3-(2-methyloxan-2-yl)-1,2,4-oxadiazole

5-[chloro(phenyl)methyl]-3-(2-methyloxan-2-yl)-1,2,4-oxadiazole (PubChem CID 80691775) has the molecular formula C15H17ClN2O2 and a molecular weight of 292.77 g/mol. Its IUPAC name is 5-[chloro(phenyl)methyl]-3-(2-methyloxan-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[chloro(phenyl)methyl]-3-(2-methyloxan-2-yl)-1,2,4-oxadiazole
PubChem CID80691775
Molecular FormulaC15H17ClN2O2
Molecular Weight292.77 g/mol
Exact Mass292.10
IUPAC Name5-[chloro(phenyl)methyl]-3-(2-methyloxan-2-yl)-1,2,4-oxadiazole
SMILESCC1(c2noc(C(Cl)c3ccccc3)n2)CCCCO1
InChIInChI=1S/C15H17ClN2O2/c1-15(9-5-6-10-19-15)14-17-13(20-18-14)12(16)11-7-3-2-4-8-11/h2-4,7-8,12H,5-6,9-10H2,1H3
InChIKeyCWAQMSJPMVTGFI-UHFFFAOYSA-N
XLogP3.81
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
CID 80683512
(R)-[3-(2-methyloxolan-2-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 104898719
N-methyl-1-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 80690087
(1R)-1-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565487
3-methyl-1-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80690086
3-methyl-2-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80689965
N-ethyl-1-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 80681354
5-[chloro(phenyl)methyl]-3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazole
CID 65389372
1,1,1-trifluoro-3-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 80681655
2-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 104743065
2-[chloro(phenyl)methyl]-5-(1-methylcyclohexyl)-1,3,4-oxadiazole
CID 106826447
1-[5-[dimethylamino(phenyl)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120855328

Frequently Asked Questions

What is the IUPAC name of 5-[chloro(phenyl)methyl]-3-(2-methyloxan-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-[chloro(phenyl)methyl]-3-(2-methyloxan-2-yl)-1,2,4-oxadiazole (CID 80691775) is 5-[chloro(phenyl)methyl]-3-(2-methyloxan-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[chloro(phenyl)methyl]-3-(2-methyloxan-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[chloro(phenyl)methyl]-3-(2-methyloxan-2-yl)-1,2,4-oxadiazole is CC1(c2noc(C(Cl)c3ccccc3)n2)CCCCO1.
What is the InChIKey of 5-[chloro(phenyl)methyl]-3-(2-methyloxan-2-yl)-1,2,4-oxadiazole?
The InChIKey is CWAQMSJPMVTGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2/c1-15(9-5-6-10-19-15)14-17-13(20-18-14)12(16)11-7-3-2-4-8-11/h2-4,7-8,12H,5-6,9-10H2,1H3.
What are the key properties of 5-[chloro(phenyl)methyl]-3-(2-methyloxan-2-yl)-1,2,4-oxadiazole?
5-[chloro(phenyl)methyl]-3-(2-methyloxan-2-yl)-1,2,4-oxadiazole has a molecular weight of 292.77 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro(phenyl)methyl]-3-(2-methyloxan-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 80691775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).