1-benzyl-4-[[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl]piperidine

C19H26N4O — CID 74238829

IUPAC1-benzyl-4-[[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl]piperidine
SMILESc1ccc(CN2CCC(Cc3nc(C4CCOC4)n[nH]3)CC2)cc1
InChIInChI=1S/C19H26N4O/c1-2-4-16(5-3-1)13-23-9-6-15(7-10-23)12-18-20-19(22-21-18)17-8-11-24-14-17/h1-5,15,17H,6-14H2,(H,20,21,22)
InChIKeyHIMHCJCWMMDVCZ-UHFFFAOYSA-N
MW326.44 g/mol
LogP2.76
Rot. Bonds5

About 1-benzyl-4-[[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl]piperidine

1-benzyl-4-[[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl]piperidine (PubChem CID 74238829) has the molecular formula C19H26N4O and a molecular weight of 326.44 g/mol. Its IUPAC name is 1-benzyl-4-[[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl]piperidine.

Molecular Properties

Compound Name1-benzyl-4-[[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl]piperidine
PubChem CID74238829
Molecular FormulaC19H26N4O
Molecular Weight326.44 g/mol
Exact Mass326.21
IUPAC Name1-benzyl-4-[[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl]piperidine
SMILESc1ccc(CN2CCC(Cc3nc(C4CCOC4)n[nH]3)CC2)cc1
InChIInChI=1S/C19H26N4O/c1-2-4-16(5-3-1)13-23-9-6-15(7-10-23)12-18-20-19(22-21-18)17-8-11-24-14-17/h1-5,15,17H,6-14H2,(H,20,21,22)
InChIKeyHIMHCJCWMMDVCZ-UHFFFAOYSA-N
XLogP2.76
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl]piperidine?
The IUPAC name of 1-benzyl-4-[[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl]piperidine (CID 74238829) is 1-benzyl-4-[[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl]piperidine.
What is the SMILES notation for 1-benzyl-4-[[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl]piperidine?
The canonical SMILES for 1-benzyl-4-[[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl]piperidine is c1ccc(CN2CCC(Cc3nc(C4CCOC4)n[nH]3)CC2)cc1.
What is the InChIKey of 1-benzyl-4-[[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl]piperidine?
The InChIKey is HIMHCJCWMMDVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O/c1-2-4-16(5-3-1)13-23-9-6-15(7-10-23)12-18-20-19(22-21-18)17-8-11-24-14-17/h1-5,15,17H,6-14H2,(H,20,21,22).
What are the key properties of 1-benzyl-4-[[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl]piperidine?
1-benzyl-4-[[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl]piperidine has a molecular weight of 326.44 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl]piperidine is sourced from PubChem (CID 74238829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).