(2,4-dimethylphenyl)-[(3R)-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone

C18H20N6O2 — CID 99757441

IUPAC(2,4-dimethylphenyl)-[(3R)-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CC[C@@H](n3cc(-c4nc(C)no4)nn3)C2)c(C)c1
InChIInChI=1S/C18H20N6O2/c1-11-4-5-15(12(2)8-11)18(25)23-7-6-14(9-23)24-10-16(20-22-24)17-19-13(3)21-26-17/h4-5,8,10,14H,6-7,9H2,1-3H3/t14-/m1/s1
InChIKeyDDXHIMHTUGATND-CQSZACIVSA-N
MW352.40 g/mol
LogP2.34
Rot. Bonds3

About (2,4-dimethylphenyl)-[(3R)-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone

(2,4-dimethylphenyl)-[(3R)-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone (PubChem CID 99757441) has the molecular formula C18H20N6O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is (2,4-dimethylphenyl)-[(3R)-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2,4-dimethylphenyl)-[(3R)-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
PubChem CID99757441
Molecular FormulaC18H20N6O2
Molecular Weight352.40 g/mol
Exact Mass352.16
IUPAC Name(2,4-dimethylphenyl)-[(3R)-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CC[C@@H](n3cc(-c4nc(C)no4)nn3)C2)c(C)c1
InChIInChI=1S/C18H20N6O2/c1-11-4-5-15(12(2)8-11)18(25)23-7-6-14(9-23)24-10-16(20-22-24)17-19-13(3)21-26-17/h4-5,8,10,14H,6-7,9H2,1-3H3/t14-/m1/s1
InChIKeyDDXHIMHTUGATND-CQSZACIVSA-N
XLogP2.34
TPSA89.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(5-chloro-2-fluorophenyl)-[(3S)-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757450
(2,5-difluorophenyl)-[(3R)-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757455
[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-(3-methylphenyl)methanone
CID 91908519
N-[3-[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidine-1-carbonyl]phenyl]acetamide
CID 91892133
(3,4-difluorophenyl)-[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91908522
1-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 91891759
(4-tert-butylphenyl)-[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91908512
(2,5-dimethylphenyl)-[4-[4-(3-propyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91891905
(3,5-dimethylphenyl)-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757602
[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 91891765
(3-fluorophenyl)-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91891786
(4-methoxy-2-methylphenyl)-[4-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91892032

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl)-[(3R)-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of (2,4-dimethylphenyl)-[(3R)-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone (CID 99757441) is (2,4-dimethylphenyl)-[(3R)-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2,4-dimethylphenyl)-[(3R)-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (2,4-dimethylphenyl)-[(3R)-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone is Cc1ccc(C(=O)N2CC[C@@H](n3cc(-c4nc(C)no4)nn3)C2)c(C)c1.
What is the InChIKey of (2,4-dimethylphenyl)-[(3R)-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone?
The InChIKey is DDXHIMHTUGATND-CQSZACIVSA-N. The full InChI is InChI=1S/C18H20N6O2/c1-11-4-5-15(12(2)8-11)18(25)23-7-6-14(9-23)24-10-16(20-22-24)17-19-13(3)21-26-17/h4-5,8,10,14H,6-7,9H2,1-3H3/t14-/m1/s1.
What are the key properties of (2,4-dimethylphenyl)-[(3R)-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone?
(2,4-dimethylphenyl)-[(3R)-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone has a molecular weight of 352.40 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenyl)-[(3R)-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 99757441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).