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

C23H21ClN6O2 — CID 90422209

IUPAC[2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1cc(C(=O)N2CCC2c2nc(-c3cccc(Cl)c3C)no2)c(-n2nccn2)cc1C
InChIInChI=1S/C23H21ClN6O2/c1-13-11-17(20(12-14(13)2)30-25-8-9-26-30)23(31)29-10-7-19(29)22-27-21(28-32-22)16-5-4-6-18(24)15(16)3/h4-6,8-9,11-12,19H,7,10H2,1-3H3
InChIKeyLBFZDWZNFZCFTN-UHFFFAOYSA-N
MW448.91 g/mol
LogP4.48
Rot. Bonds4

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

[2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 90422209) has the molecular formula C23H21ClN6O2 and a molecular weight of 448.91 g/mol. Its IUPAC name is [2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID90422209
Molecular FormulaC23H21ClN6O2
Molecular Weight448.91 g/mol
Exact Mass448.14
IUPAC Name[2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1cc(C(=O)N2CCC2c2nc(-c3cccc(Cl)c3C)no2)c(-n2nccn2)cc1C
InChIInChI=1S/C23H21ClN6O2/c1-13-11-17(20(12-14(13)2)30-25-8-9-26-30)23(31)29-10-7-19(29)22-27-21(28-32-22)16-5-4-6-18(24)15(16)3/h4-6,8-9,11-12,19H,7,10H2,1-3H3
InChIKeyLBFZDWZNFZCFTN-UHFFFAOYSA-N
XLogP4.48
TPSA89.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone (CID 90422209) is [2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone is Cc1cc(C(=O)N2CCC2c2nc(-c3cccc(Cl)c3C)no2)c(-n2nccn2)cc1C.
What is the InChIKey of [2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is LBFZDWZNFZCFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O2/c1-13-11-17(20(12-14(13)2)30-25-8-9-26-30)23(31)29-10-7-19(29)22-27-21(28-32-22)16-5-4-6-18(24)15(16)3/h4-6,8-9,11-12,19H,7,10H2,1-3H3.
What are the key properties of [2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone?
[2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 448.91 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 90422209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).