2-(3-methylphenyl)-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone

C21H22N4O — CID 99986480

IUPAC2-(3-methylphenyl)-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone
SMILESCc1cccc(CC(=O)N2CC[C@@H](n3cc(-c4ccccc4)nn3)C2)c1
InChIInChI=1S/C21H22N4O/c1-16-6-5-7-17(12-16)13-21(26)24-11-10-19(14-24)25-15-20(22-23-25)18-8-3-2-4-9-18/h2-9,12,15,19H,10-11,13-14H2,1H3/t19-/m1/s1
InChIKeyQPXOSJZSHYPNEH-LJQANCHMSA-N
MW346.43 g/mol
LogP3.27
Rot. Bonds4

About 2-(3-methylphenyl)-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone

2-(3-methylphenyl)-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone (PubChem CID 99986480) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-(3-methylphenyl)-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-methylphenyl)-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone
PubChem CID99986480
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name2-(3-methylphenyl)-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone
SMILESCc1cccc(CC(=O)N2CC[C@@H](n3cc(-c4ccccc4)nn3)C2)c1
InChIInChI=1S/C21H22N4O/c1-16-6-5-7-17(12-16)13-21(26)24-11-10-19(14-24)25-15-20(22-23-25)18-8-3-2-4-9-18/h2-9,12,15,19H,10-11,13-14H2,1H3/t19-/m1/s1
InChIKeyQPXOSJZSHYPNEH-LJQANCHMSA-N
XLogP3.27
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-methylphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150088
1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 121149931
2-benzylsulfanyl-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone
CID 99986511
2-(3-chlorophenyl)-1-[(3R)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]ethanone
CID 99757607
2-(3-methylphenyl)-1-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]ethanone
CID 91891904
2-(3-methylphenyl)-1-[4-[4-(3-propyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]ethanone
CID 91891951
3-(benzenesulfonyl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 121149932
2-(3-methylphenyl)-1-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
CID 124725456
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 99986731
3-methyl-N-[4-[3-(4-phenyltriazol-1-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
CID 121149959
3-(4-methylsulfanylphenyl)-1-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 99986656
3-phenylsulfanyl-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 86264909

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3-methylphenyl)-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone (CID 99986480) is 2-(3-methylphenyl)-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-methylphenyl)-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3-methylphenyl)-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone is Cc1cccc(CC(=O)N2CC[C@@H](n3cc(-c4ccccc4)nn3)C2)c1.
What is the InChIKey of 2-(3-methylphenyl)-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is QPXOSJZSHYPNEH-LJQANCHMSA-N. The full InChI is InChI=1S/C21H22N4O/c1-16-6-5-7-17(12-16)13-21(26)24-11-10-19(14-24)25-15-20(22-23-25)18-8-3-2-4-9-18/h2-9,12,15,19H,10-11,13-14H2,1H3/t19-/m1/s1.
What are the key properties of 2-(3-methylphenyl)-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone?
2-(3-methylphenyl)-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 346.43 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 99986480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).