[(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone

C22H19ClN6O2 — CID 134143002

About [(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone

[(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone (PubChem CID 134143002) has the molecular formula C22H19ClN6O2 and a molecular weight of 434.89 g/mol. Its IUPAC name is [(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone.

Molecular Properties

• Compound Name: [(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone
• PubChem CID: 134143002
• Molecular Formula: C22H19ClN6O2
• Molecular Weight: 434.89 g/mol
• Exact Mass: 434.13
• IUPAC Name: [(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone
• SMILES: Cc1cccc(-n2nccn2)c1C(=O)N1CC[C@H]1c1nc(-c2cccc(Cl)c2C)no1
• InChI: InChI=1S/C22H19ClN6O2/c1-13-5-3-8-17(29-24-10-11-25-29)19(13)22(30)28-12-9-18(28)21-26-20(27-31-21)15-6-4-7-16(23)14(15)2/h3-8,10-11,18H,9,12H2,1-2H3/t18-/m0/s1
• InChIKey: HFZWPMFHMJGUPH-SFHVURJKSA-N
• XLogP: 4.17
• TPSA: 89.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.89
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone?

The IUPAC name of [(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone (CID 134143002) is [(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone.

What is the SMILES notation for [(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone?

The canonical SMILES for [(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone is Cc1cccc(-n2nccn2)c1C(=O)N1CC[C@H]1c1nc(-c2cccc(Cl)c2C)no1.

What is the InChIKey of [(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone?

The InChIKey is HFZWPMFHMJGUPH-SFHVURJKSA-N. The full InChI is InChI=1S/C22H19ClN6O2/c1-13-5-3-8-17(29-24-10-11-25-29)19(13)22(30)28-12-9-18(28)21-26-20(27-31-21)15-6-4-7-16(23)14(15)2/h3-8,10-11,18H,9,12H2,1-2H3/t18-/m0/s1.

What are the key properties of [(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone?

[(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone has a molecular weight of 434.89 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 134143002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).