3-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-1,2-oxazole

C22H19ClN4O — CID 54585054

IUPAC3-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-1,2-oxazole
SMILESCn1c(-c2ccc(-c3ccon3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C22H19ClN4O/c1-27-20(16-5-3-15(4-6-16)19-11-14-28-26-19)24-25-21(27)22(12-2-13-22)17-7-9-18(23)10-8-17/h3-11,14H,2,12-13H2,1H3
InChIKeyWJBGLLMXJGXWLR-UHFFFAOYSA-N
MW390.87 g/mol
LogP5.26
Rot. Bonds4

About 3-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-1,2-oxazole

3-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-1,2-oxazole (PubChem CID 54585054) has the molecular formula C22H19ClN4O and a molecular weight of 390.87 g/mol. Its IUPAC name is 3-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-1,2-oxazole.

Molecular Properties

Compound Name3-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-1,2-oxazole
PubChem CID54585054
Molecular FormulaC22H19ClN4O
Molecular Weight390.87 g/mol
Exact Mass390.12
IUPAC Name3-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-1,2-oxazole
SMILESCn1c(-c2ccc(-c3ccon3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C22H19ClN4O/c1-27-20(16-5-3-15(4-6-16)19-11-14-28-26-19)24-25-21(27)22(12-2-13-22)17-7-9-18(23)10-8-17/h3-11,14H,2,12-13H2,1H3
InChIKeyWJBGLLMXJGXWLR-UHFFFAOYSA-N
XLogP5.26
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.87
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-1,2-oxazole?
The IUPAC name of 3-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-1,2-oxazole (CID 54585054) is 3-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-1,2-oxazole.
What is the SMILES notation for 3-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-1,2-oxazole?
The canonical SMILES for 3-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-1,2-oxazole is Cn1c(-c2ccc(-c3ccon3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of 3-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-1,2-oxazole?
The InChIKey is WJBGLLMXJGXWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O/c1-27-20(16-5-3-15(4-6-16)19-11-14-28-26-19)24-25-21(27)22(12-2-13-22)17-7-9-18(23)10-8-17/h3-11,14H,2,12-13H2,1H3.
What are the key properties of 3-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-1,2-oxazole?
3-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-1,2-oxazole has a molecular weight of 390.87 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-1,2-oxazole is sourced from PubChem (CID 54585054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).