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

C17H20N6O — CID 95290139

IUPAC2-benzyl-5-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3,4-oxadiazole
SMILESc1ccc(Cc2nnc(CN3CCC[C@H]3Cn3cncn3)o2)cc1
InChIInChI=1S/C17H20N6O/c1-2-5-14(6-3-1)9-16-20-21-17(24-16)11-22-8-4-7-15(22)10-23-13-18-12-19-23/h1-3,5-6,12-13,15H,4,7-11H2/t15-/m0/s1
InChIKeyHBOMEZSMLPYJHV-HNNXBMFYSA-N
MW324.39 g/mol
LogP1.92
Rot. Bonds6

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

2-benzyl-5-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3,4-oxadiazole (PubChem CID 95290139) has the molecular formula C17H20N6O and a molecular weight of 324.39 g/mol. Its IUPAC name is 2-benzyl-5-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-benzyl-5-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3,4-oxadiazole
PubChem CID95290139
Molecular FormulaC17H20N6O
Molecular Weight324.39 g/mol
Exact Mass324.17
IUPAC Name2-benzyl-5-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3,4-oxadiazole
SMILESc1ccc(Cc2nnc(CN3CCC[C@H]3Cn3cncn3)o2)cc1
InChIInChI=1S/C17H20N6O/c1-2-5-14(6-3-1)9-16-20-21-17(24-16)11-22-8-4-7-15(22)10-23-13-18-12-19-23/h1-3,5-6,12-13,15H,4,7-11H2/t15-/m0/s1
InChIKeyHBOMEZSMLPYJHV-HNNXBMFYSA-N
XLogP1.92
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-benzyl-5-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole
CID 56780662
2-benzyl-5-[[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole
CID 95331994
1-[[(2S)-1-(3-phenylpropyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole
CID 95305742
2-(4-fluorophenyl)-5-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole
CID 95609789
1-[[(2R)-1-[(4-phenylthiophen-2-yl)methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole
CID 164629553
3-(2-methylphenyl)-5-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 95307782
3-cyclopropyl-5-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 95308426
1-[[(2R)-1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole
CID 95308395
3-(furan-2-yl)-5-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 95305735
3-ethyl-5-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 95293109
4-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]benzamide
CID 95323908
4-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]benzonitrile
CID 95609800

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-benzyl-5-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3,4-oxadiazole (CID 95290139) is 2-benzyl-5-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-benzyl-5-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-benzyl-5-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3,4-oxadiazole is c1ccc(Cc2nnc(CN3CCC[C@H]3Cn3cncn3)o2)cc1.
What is the InChIKey of 2-benzyl-5-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3,4-oxadiazole?
The InChIKey is HBOMEZSMLPYJHV-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H20N6O/c1-2-5-14(6-3-1)9-16-20-21-17(24-16)11-22-8-4-7-15(22)10-23-13-18-12-19-23/h1-3,5-6,12-13,15H,4,7-11H2/t15-/m0/s1.
What are the key properties of 2-benzyl-5-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3,4-oxadiazole?
2-benzyl-5-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3,4-oxadiazole has a molecular weight of 324.39 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 95290139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).