3-[[5-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-5-methyl-1,2,4-oxadiazole

C13H10ClFN4O2 — CID 75463097

IUPAC3-[[5-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(Cc2noc(Cc3c(F)cccc3Cl)n2)no1
InChIInChI=1S/C13H10ClFN4O2/c1-7-16-11(18-20-7)6-12-17-13(21-19-12)5-8-9(14)3-2-4-10(8)15/h2-4H,5-6H2,1H3
InChIKeyXECJVZPWGDWGBO-UHFFFAOYSA-N
MW308.70 g/mol
LogP2.74
Rot. Bonds4

About 3-[[5-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-5-methyl-1,2,4-oxadiazole

3-[[5-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-5-methyl-1,2,4-oxadiazole (PubChem CID 75463097) has the molecular formula C13H10ClFN4O2 and a molecular weight of 308.70 g/mol. Its IUPAC name is 3-[[5-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-5-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[5-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-5-methyl-1,2,4-oxadiazole
PubChem CID75463097
Molecular FormulaC13H10ClFN4O2
Molecular Weight308.70 g/mol
Exact Mass308.05
IUPAC Name3-[[5-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(Cc2noc(Cc3c(F)cccc3Cl)n2)no1
InChIInChI=1S/C13H10ClFN4O2/c1-7-16-11(18-20-7)6-12-17-13(21-19-12)5-8-9(14)3-2-4-10(8)15/h2-4H,5-6H2,1H3
InChIKeyXECJVZPWGDWGBO-UHFFFAOYSA-N
XLogP2.74
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.70
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-5-methyl-1,2,4-oxadiazole?
The IUPAC name of 3-[[5-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-5-methyl-1,2,4-oxadiazole (CID 75463097) is 3-[[5-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-5-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[5-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-5-methyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[[5-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-5-methyl-1,2,4-oxadiazole is Cc1nc(Cc2noc(Cc3c(F)cccc3Cl)n2)no1.
What is the InChIKey of 3-[[5-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-5-methyl-1,2,4-oxadiazole?
The InChIKey is XECJVZPWGDWGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN4O2/c1-7-16-11(18-20-7)6-12-17-13(21-19-12)5-8-9(14)3-2-4-10(8)15/h2-4H,5-6H2,1H3.
What are the key properties of 3-[[5-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-5-methyl-1,2,4-oxadiazole?
3-[[5-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-5-methyl-1,2,4-oxadiazole has a molecular weight of 308.70 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-5-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 75463097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).