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

C22H17F3N6O3 — CID 90422564

IUPAC[5-methyl-2-(triazol-2-yl)phenyl]-[2-[5-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]azetidin-1-yl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCC2c2noc(-c3ccccc3OC(F)(F)F)n2)c1
InChIInChI=1S/C22H17F3N6O3/c1-13-6-7-16(31-26-9-10-27-31)15(12-13)21(32)30-11-8-17(30)19-28-20(34-29-19)14-4-2-3-5-18(14)33-22(23,24)25/h2-7,9-10,12,17H,8,11H2,1H3
InChIKeyWBZDMZRGDRRDCR-UHFFFAOYSA-N
MW470.41 g/mol
LogP4.11
Rot. Bonds5

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

[5-methyl-2-(triazol-2-yl)phenyl]-[2-[5-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]azetidin-1-yl]methanone (PubChem CID 90422564) has the molecular formula C22H17F3N6O3 and a molecular weight of 470.41 g/mol. Its IUPAC name is [5-methyl-2-(triazol-2-yl)phenyl]-[2-[5-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[5-methyl-2-(triazol-2-yl)phenyl]-[2-[5-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]azetidin-1-yl]methanone
PubChem CID90422564
Molecular FormulaC22H17F3N6O3
Molecular Weight470.41 g/mol
Exact Mass470.13
IUPAC Name[5-methyl-2-(triazol-2-yl)phenyl]-[2-[5-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]azetidin-1-yl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCC2c2noc(-c3ccccc3OC(F)(F)F)n2)c1
InChIInChI=1S/C22H17F3N6O3/c1-13-6-7-16(31-26-9-10-27-31)15(12-13)21(32)30-11-8-17(30)19-28-20(34-29-19)14-4-2-3-5-18(14)33-22(23,24)25/h2-7,9-10,12,17H,8,11H2,1H3
InChIKeyWBZDMZRGDRRDCR-UHFFFAOYSA-N
XLogP4.11
TPSA99.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.41
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-(triazol-2-yl)phenyl]-[2-[5-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]azetidin-1-yl]methanone?
The IUPAC name of [5-methyl-2-(triazol-2-yl)phenyl]-[2-[5-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]azetidin-1-yl]methanone (CID 90422564) is [5-methyl-2-(triazol-2-yl)phenyl]-[2-[5-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]azetidin-1-yl]methanone.
What is the SMILES notation for [5-methyl-2-(triazol-2-yl)phenyl]-[2-[5-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]azetidin-1-yl]methanone?
The canonical SMILES for [5-methyl-2-(triazol-2-yl)phenyl]-[2-[5-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]azetidin-1-yl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CCC2c2noc(-c3ccccc3OC(F)(F)F)n2)c1.
What is the InChIKey of [5-methyl-2-(triazol-2-yl)phenyl]-[2-[5-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]azetidin-1-yl]methanone?
The InChIKey is WBZDMZRGDRRDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6O3/c1-13-6-7-16(31-26-9-10-27-31)15(12-13)21(32)30-11-8-17(30)19-28-20(34-29-19)14-4-2-3-5-18(14)33-22(23,24)25/h2-7,9-10,12,17H,8,11H2,1H3.
What are the key properties of [5-methyl-2-(triazol-2-yl)phenyl]-[2-[5-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]azetidin-1-yl]methanone?
[5-methyl-2-(triazol-2-yl)phenyl]-[2-[5-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]azetidin-1-yl]methanone has a molecular weight of 470.41 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-(triazol-2-yl)phenyl]-[2-[5-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]azetidin-1-yl]methanone is sourced from PubChem (CID 90422564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).