3-(4-methoxyphenyl)-5-(trichloromethyl)-1,2,4-oxadiazole

C10H7Cl3N2O2 — CID 799869

IUPAC3-(4-methoxyphenyl)-5-(trichloromethyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C10H7Cl3N2O2/c1-16-7-4-2-6(3-5-7)8-14-9(17-15-8)10(11,12)13/h2-5H,1H3
InChIKeyXBYKVNQVBMSVBD-UHFFFAOYSA-N
MW293.54 g/mol
LogP3.57
Rot. Bonds2

About 3-(4-methoxyphenyl)-5-(trichloromethyl)-1,2,4-oxadiazole

3-(4-methoxyphenyl)-5-(trichloromethyl)-1,2,4-oxadiazole (PubChem CID 799869) has the molecular formula C10H7Cl3N2O2 and a molecular weight of 293.54 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-5-(trichloromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-5-(trichloromethyl)-1,2,4-oxadiazole
PubChem CID799869
Molecular FormulaC10H7Cl3N2O2
Molecular Weight293.54 g/mol
Exact Mass291.96
IUPAC Name3-(4-methoxyphenyl)-5-(trichloromethyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C10H7Cl3N2O2/c1-16-7-4-2-6(3-5-7)8-14-9(17-15-8)10(11,12)13/h2-5H,1H3
InChIKeyXBYKVNQVBMSVBD-UHFFFAOYSA-N
XLogP3.57
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.54
LogP ≤ 53.57
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

3-(3-(4-Methoxyphenyl)-1,2,4-oxadiazol-5-yl)propanoic acid
CID 689155
2-(4-Methoxyphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine
CID 19163
5-(Chloromethyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 736967
4-[3-(4-Methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 667316
2-(3-(4-Methoxyphenyl)-1,2,4-oxadiazol-5-yl)acetic acid
CID 22343321
(E)-3-fluoro-2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]methyl]prop-2-en-1-amine
CID 146512034
(Z)-3-fluoro-2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]methyl]prop-2-en-1-amine
CID 162369026
3-(4-Methoxyphenyl)-5-(2-phenylethyl)-1,2,4-oxadiazole
CID 888680
5-(4-Methoxybenzyl)-3-phenyl-1,2,4-oxadiazole
CID 957143
N-benzyl-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylmethanamine
CID 23723371
(E)-2-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine
CID 146512225
(Z)-2-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine
CID 162369036

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-5-(trichloromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(4-methoxyphenyl)-5-(trichloromethyl)-1,2,4-oxadiazole (CID 799869) is 3-(4-methoxyphenyl)-5-(trichloromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-methoxyphenyl)-5-(trichloromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-methoxyphenyl)-5-(trichloromethyl)-1,2,4-oxadiazole is COc1ccc(-c2noc(C(Cl)(Cl)Cl)n2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-5-(trichloromethyl)-1,2,4-oxadiazole?
The InChIKey is XBYKVNQVBMSVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl3N2O2/c1-16-7-4-2-6(3-5-7)8-14-9(17-15-8)10(11,12)13/h2-5H,1H3.
What are the key properties of 3-(4-methoxyphenyl)-5-(trichloromethyl)-1,2,4-oxadiazole?
3-(4-methoxyphenyl)-5-(trichloromethyl)-1,2,4-oxadiazole has a molecular weight of 293.54 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-5-(trichloromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 799869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).