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

C22H24N8 — CID 10318802

IUPAC2-[4-[4-benzyl-5-(triazol-2-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine
SMILESc1ccc(Cn2c(Cn3nccn3)nnc2C2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C22H24N8/c1-2-6-18(7-3-1)16-29-21(17-30-24-12-13-25-30)26-27-22(29)19-9-14-28(15-10-19)20-8-4-5-11-23-20/h1-8,11-13,19H,9-10,14-17H2
InChIKeyDYNBLKSCWUHNCT-UHFFFAOYSA-N
MW400.49 g/mol
LogP2.75
Rot. Bonds6

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

2-[4-[4-benzyl-5-(triazol-2-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine (PubChem CID 10318802) has the molecular formula C22H24N8 and a molecular weight of 400.49 g/mol. Its IUPAC name is 2-[4-[4-benzyl-5-(triazol-2-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine.

Molecular Properties

Compound Name2-[4-[4-benzyl-5-(triazol-2-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine
PubChem CID10318802
Molecular FormulaC22H24N8
Molecular Weight400.49 g/mol
Exact Mass400.21
IUPAC Name2-[4-[4-benzyl-5-(triazol-2-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine
SMILESc1ccc(Cn2c(Cn3nccn3)nnc2C2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C22H24N8/c1-2-6-18(7-3-1)16-29-21(17-30-24-12-13-25-30)26-27-22(29)19-9-14-28(15-10-19)20-8-4-5-11-23-20/h1-8,11-13,19H,9-10,14-17H2
InChIKeyDYNBLKSCWUHNCT-UHFFFAOYSA-N
XLogP2.75
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-benzyl-5-(triazol-2-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine?
The IUPAC name of 2-[4-[4-benzyl-5-(triazol-2-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine (CID 10318802) is 2-[4-[4-benzyl-5-(triazol-2-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine.
What is the SMILES notation for 2-[4-[4-benzyl-5-(triazol-2-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine?
The canonical SMILES for 2-[4-[4-benzyl-5-(triazol-2-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine is c1ccc(Cn2c(Cn3nccn3)nnc2C2CCN(c3ccccn3)CC2)cc1.
What is the InChIKey of 2-[4-[4-benzyl-5-(triazol-2-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine?
The InChIKey is DYNBLKSCWUHNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8/c1-2-6-18(7-3-1)16-29-21(17-30-24-12-13-25-30)26-27-22(29)19-9-14-28(15-10-19)20-8-4-5-11-23-20/h1-8,11-13,19H,9-10,14-17H2.
What are the key properties of 2-[4-[4-benzyl-5-(triazol-2-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine?
2-[4-[4-benzyl-5-(triazol-2-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine has a molecular weight of 400.49 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-benzyl-5-(triazol-2-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine is sourced from PubChem (CID 10318802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).