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

C23H23ClN4O — CID 54582135

IUPACazetidin-1-yl-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]methanone
SMILESCn1c(-c2ccc(C(=O)N3CCC3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C23H23ClN4O/c1-27-20(16-4-6-17(7-5-16)21(29)28-14-3-15-28)25-26-22(27)23(12-2-13-23)18-8-10-19(24)11-9-18/h4-11H,2-3,12-15H2,1H3
InChIKeyOYMOQCSFDUOSAA-UHFFFAOYSA-N
MW406.92 g/mol
LogP4.45
Rot. Bonds4

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

azetidin-1-yl-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]methanone (PubChem CID 54582135) has the molecular formula C23H23ClN4O and a molecular weight of 406.92 g/mol. Its IUPAC name is azetidin-1-yl-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]methanone.

Molecular Properties

Compound Nameazetidin-1-yl-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]methanone
PubChem CID54582135
Molecular FormulaC23H23ClN4O
Molecular Weight406.92 g/mol
Exact Mass406.16
IUPAC Nameazetidin-1-yl-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]methanone
SMILESCn1c(-c2ccc(C(=O)N3CCC3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C23H23ClN4O/c1-27-20(16-4-6-17(7-5-16)21(29)28-14-3-15-28)25-26-22(27)23(12-2-13-23)18-8-10-19(24)11-9-18/h4-11H,2-3,12-15H2,1H3
InChIKeyOYMOQCSFDUOSAA-UHFFFAOYSA-N
XLogP4.45
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.92
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]methanone?
The IUPAC name of azetidin-1-yl-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]methanone (CID 54582135) is azetidin-1-yl-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]methanone.
What is the SMILES notation for azetidin-1-yl-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]methanone?
The canonical SMILES for azetidin-1-yl-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]methanone is Cn1c(-c2ccc(C(=O)N3CCC3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of azetidin-1-yl-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]methanone?
The InChIKey is OYMOQCSFDUOSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O/c1-27-20(16-4-6-17(7-5-16)21(29)28-14-3-15-28)25-26-22(27)23(12-2-13-23)18-8-10-19(24)11-9-18/h4-11H,2-3,12-15H2,1H3.
What are the key properties of azetidin-1-yl-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]methanone?
azetidin-1-yl-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]methanone has a molecular weight of 406.92 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-1-yl-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]methanone is sourced from PubChem (CID 54582135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).