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

C24H23ClN4O — CID 54583128

IUPAC4-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1ccc(-c2nnc(C3(c4ccc(Cl)cc4)CCC3)n2C)cc1
InChIInChI=1S/C24H23ClN4O/c1-15-21(16(2)30-28-15)17-5-7-18(8-6-17)22-26-27-23(29(22)3)24(13-4-14-24)19-9-11-20(25)12-10-19/h5-12H,4,13-14H2,1-3H3
InChIKeyZDDWKCLVBKVFGA-UHFFFAOYSA-N
MW418.93 g/mol
LogP5.88
Rot. Bonds4

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

4-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 54583128) has the molecular formula C24H23ClN4O and a molecular weight of 418.93 g/mol. Its IUPAC name is 4-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-3,5-dimethyl-1,2-oxazole
PubChem CID54583128
Molecular FormulaC24H23ClN4O
Molecular Weight418.93 g/mol
Exact Mass418.16
IUPAC Name4-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1ccc(-c2nnc(C3(c4ccc(Cl)cc4)CCC3)n2C)cc1
InChIInChI=1S/C24H23ClN4O/c1-15-21(16(2)30-28-15)17-5-7-18(8-6-17)22-26-27-23(29(22)3)24(13-4-14-24)19-9-11-20(25)12-10-19/h5-12H,4,13-14H2,1-3H3
InChIKeyZDDWKCLVBKVFGA-UHFFFAOYSA-N
XLogP5.88
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.93
LogP ≤ 55.88
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]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-3,5-dimethyl-1,2-oxazole (CID 54583128) is 4-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-3,5-dimethyl-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]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1-c1ccc(-c2nnc(C3(c4ccc(Cl)cc4)CCC3)n2C)cc1.
What is the InChIKey of 4-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is ZDDWKCLVBKVFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O/c1-15-21(16(2)30-28-15)17-5-7-18(8-6-17)22-26-27-23(29(22)3)24(13-4-14-24)19-9-11-20(25)12-10-19/h5-12H,4,13-14H2,1-3H3.
What are the key properties of 4-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-3,5-dimethyl-1,2-oxazole?
4-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 418.93 g/mol, XLogP of 5.88, 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]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 54583128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).