3-benzyl-5-[[3-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole

C17H20N6O — CID 167801523

IUPAC3-benzyl-5-[[3-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCn1cnnc1C1CCN(Cc2nc(Cc3ccccc3)no2)C1
InChIInChI=1S/C17H20N6O/c1-22-12-18-20-17(22)14-7-8-23(10-14)11-16-19-15(21-24-16)9-13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3
InChIKeyBKZVVDSNSUJUQI-UHFFFAOYSA-N
MW324.39 g/mol
LogP1.78
Rot. Bonds5

About 3-benzyl-5-[[3-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole

3-benzyl-5-[[3-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 167801523) has the molecular formula C17H20N6O and a molecular weight of 324.39 g/mol. Its IUPAC name is 3-benzyl-5-[[3-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-benzyl-5-[[3-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID167801523
Molecular FormulaC17H20N6O
Molecular Weight324.39 g/mol
Exact Mass324.17
IUPAC Name3-benzyl-5-[[3-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCn1cnnc1C1CCN(Cc2nc(Cc3ccccc3)no2)C1
InChIInChI=1S/C17H20N6O/c1-22-12-18-20-17(22)14-7-8-23(10-14)11-16-19-15(21-24-16)9-13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3
InChIKeyBKZVVDSNSUJUQI-UHFFFAOYSA-N
XLogP1.78
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-benzyl-5-[[3-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpiperidin-4-amine
CID 79874615
(3R)-1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-ol
CID 63365319
(3S,4R)-1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidine-3,4-diol
CID 79410414
3-benzyl-5-[[(3R)-3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 164639430
3-benzyl-5-[[(3S)-3-(methoxymethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 42395337
3-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-oxadiazole
CID 39755777
[1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl]methanol
CID 62021565
3-benzyl-5-[[4-(1H-pyrazol-4-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 86773469
1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 47057092
N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)methanamine
CID 62118457
3-benzyl-5-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 35101653
3-[(4-methylpiperazin-1-yl)methyl]-5-[(4-phenylpiperidin-1-yl)methyl]-1,2,4-oxadiazole
CID 72939419

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[[3-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-benzyl-5-[[3-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole (CID 167801523) is 3-benzyl-5-[[3-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-benzyl-5-[[3-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-benzyl-5-[[3-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole is Cn1cnnc1C1CCN(Cc2nc(Cc3ccccc3)no2)C1.
What is the InChIKey of 3-benzyl-5-[[3-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is BKZVVDSNSUJUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O/c1-22-12-18-20-17(22)14-7-8-23(10-14)11-16-19-15(21-24-16)9-13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3.
What are the key properties of 3-benzyl-5-[[3-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
3-benzyl-5-[[3-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 324.39 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[[3-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 167801523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).