4-[[4-benzyl-5-(1-pyridin-2-ylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]morpholine

C24H30N6O — CID 22017577

IUPAC4-[[4-benzyl-5-(1-pyridin-2-ylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]morpholine
SMILESc1ccc(Cn2c(CN3CCOCC3)nnc2C2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C24H30N6O/c1-2-6-20(7-3-1)18-30-23(19-28-14-16-31-17-15-28)26-27-24(30)21-9-12-29(13-10-21)22-8-4-5-11-25-22/h1-8,11,21H,9-10,12-19H2
InChIKeyUPEQTJKNKUIPFX-UHFFFAOYSA-N
MW418.55 g/mol
LogP2.94
Rot. Bonds6

About 4-[[4-benzyl-5-(1-pyridin-2-ylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]morpholine

4-[[4-benzyl-5-(1-pyridin-2-ylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]morpholine (PubChem CID 22017577) has the molecular formula C24H30N6O and a molecular weight of 418.55 g/mol. Its IUPAC name is 4-[[4-benzyl-5-(1-pyridin-2-ylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[4-benzyl-5-(1-pyridin-2-ylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]morpholine
PubChem CID22017577
Molecular FormulaC24H30N6O
Molecular Weight418.55 g/mol
Exact Mass418.25
IUPAC Name4-[[4-benzyl-5-(1-pyridin-2-ylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]morpholine
SMILESc1ccc(Cn2c(CN3CCOCC3)nnc2C2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C24H30N6O/c1-2-6-20(7-3-1)18-30-23(19-28-14-16-31-17-15-28)26-27-24(30)21-9-12-29(13-10-21)22-8-4-5-11-25-22/h1-8,11,21H,9-10,12-19H2
InChIKeyUPEQTJKNKUIPFX-UHFFFAOYSA-N
XLogP2.94
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-benzyl-5-(1-pyridin-2-ylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]morpholine?
The IUPAC name of 4-[[4-benzyl-5-(1-pyridin-2-ylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]morpholine (CID 22017577) is 4-[[4-benzyl-5-(1-pyridin-2-ylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]morpholine.
What is the SMILES notation for 4-[[4-benzyl-5-(1-pyridin-2-ylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]morpholine?
The canonical SMILES for 4-[[4-benzyl-5-(1-pyridin-2-ylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]morpholine is c1ccc(Cn2c(CN3CCOCC3)nnc2C2CCN(c3ccccn3)CC2)cc1.
What is the InChIKey of 4-[[4-benzyl-5-(1-pyridin-2-ylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]morpholine?
The InChIKey is UPEQTJKNKUIPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O/c1-2-6-20(7-3-1)18-30-23(19-28-14-16-31-17-15-28)26-27-24(30)21-9-12-29(13-10-21)22-8-4-5-11-25-22/h1-8,11,21H,9-10,12-19H2.
What are the key properties of 4-[[4-benzyl-5-(1-pyridin-2-ylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]morpholine?
4-[[4-benzyl-5-(1-pyridin-2-ylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]morpholine has a molecular weight of 418.55 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-benzyl-5-(1-pyridin-2-ylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]morpholine is sourced from PubChem (CID 22017577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).