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

C22H19ClN4O — CID 54586031

IUPAC4-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-1,2-oxazole
SMILESCn1c(-c2ccc(-c3cnoc3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C22H19ClN4O/c1-27-20(16-5-3-15(4-6-16)17-13-24-28-14-17)25-26-21(27)22(11-2-12-22)18-7-9-19(23)10-8-18/h3-10,13-14H,2,11-12H2,1H3
InChIKeyJBFDRORHJJBVHA-UHFFFAOYSA-N
MW390.87 g/mol
LogP5.26
Rot. Bonds4

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

4-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-1,2-oxazole (PubChem CID 54586031) has the molecular formula C22H19ClN4O and a molecular weight of 390.87 g/mol. Its IUPAC name is 4-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-1,2-oxazole.

Molecular Properties

Compound Name4-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-1,2-oxazole
PubChem CID54586031
Molecular FormulaC22H19ClN4O
Molecular Weight390.87 g/mol
Exact Mass390.12
IUPAC Name4-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-1,2-oxazole
SMILESCn1c(-c2ccc(-c3cnoc3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C22H19ClN4O/c1-27-20(16-5-3-15(4-6-16)17-13-24-28-14-17)25-26-21(27)22(11-2-12-22)18-7-9-19(23)10-8-18/h3-10,13-14H,2,11-12H2,1H3
InChIKeyJBFDRORHJJBVHA-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 4-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-1,2-oxazole?
The IUPAC name of 4-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-1,2-oxazole (CID 54586031) is 4-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-1,2-oxazole.
What is the SMILES notation for 4-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-1,2-oxazole?
The canonical SMILES for 4-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-1,2-oxazole is Cn1c(-c2ccc(-c3cnoc3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of 4-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-1,2-oxazole?
The InChIKey is JBFDRORHJJBVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O/c1-27-20(16-5-3-15(4-6-16)17-13-24-28-14-17)25-26-21(27)22(11-2-12-22)18-7-9-19(23)10-8-18/h3-10,13-14H,2,11-12H2,1H3.
What are the key properties of 4-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-1,2-oxazole?
4-[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 4-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-1,2-oxazole is sourced from PubChem (CID 54586031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).