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

C18H22N6O — CID 56780662

IUPAC2-benzyl-5-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole
SMILESc1ccc(Cc2nnc(CN3CCCCC3Cn3cncn3)o2)cc1
InChIInChI=1S/C18H22N6O/c1-2-6-15(7-3-1)10-17-21-22-18(25-17)12-23-9-5-4-8-16(23)11-24-14-19-13-20-24/h1-3,6-7,13-14,16H,4-5,8-12H2
InChIKeyDTSGOMIZJKEQOR-UHFFFAOYSA-N
MW338.42 g/mol
LogP2.31
Rot. Bonds6

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

2-benzyl-5-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole (PubChem CID 56780662) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is 2-benzyl-5-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-benzyl-5-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole
PubChem CID56780662
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC Name2-benzyl-5-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole
SMILESc1ccc(Cc2nnc(CN3CCCCC3Cn3cncn3)o2)cc1
InChIInChI=1S/C18H22N6O/c1-2-6-15(7-3-1)10-17-21-22-18(25-17)12-23-9-5-4-8-16(23)11-24-14-19-13-20-24/h1-3,6-7,13-14,16H,4-5,8-12H2
InChIKeyDTSGOMIZJKEQOR-UHFFFAOYSA-N
XLogP2.31
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-benzyl-5-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3,4-oxadiazole
CID 95290139
2-benzyl-5-[[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole
CID 95331994
2-(4-fluorophenyl)-5-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole
CID 95609789
1-[[(2S)-1-(3-phenylpropyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole
CID 95305742
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
1-[[(2R)-1-[(4-phenylthiophen-2-yl)methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole
CID 164629553
(2S)-1-phenoxy-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol
CID 129426047
3-(furan-3-yl)-5-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 56802734
2-methyl-5-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-thiazole
CID 95291938
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

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-benzyl-5-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole (CID 56780662) is 2-benzyl-5-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-benzyl-5-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-benzyl-5-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole is c1ccc(Cc2nnc(CN3CCCCC3Cn3cncn3)o2)cc1.
What is the InChIKey of 2-benzyl-5-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole?
The InChIKey is DTSGOMIZJKEQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O/c1-2-6-15(7-3-1)10-17-21-22-18(25-17)12-23-9-5-4-8-16(23)11-24-14-19-13-20-24/h1-3,6-7,13-14,16H,4-5,8-12H2.
What are the key properties of 2-benzyl-5-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole?
2-benzyl-5-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole has a molecular weight of 338.42 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 56780662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).