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

C27H29N5O — CID 10455876

IUPAC2-[4-[4-benzyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine
SMILESc1ccc(COCc2nnc(C3CCN(c4ccccn4)CC3)n2Cc2ccccc2)cc1
InChIInChI=1S/C27H29N5O/c1-3-9-22(10-4-1)19-32-26(21-33-20-23-11-5-2-6-12-23)29-30-27(32)24-14-17-31(18-15-24)25-13-7-8-16-28-25/h1-13,16,24H,14-15,17-21H2
InChIKeyTYLOFCRGJNQCPX-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.82
Rot. Bonds8

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

2-[4-[4-benzyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine (PubChem CID 10455876) has the molecular formula C27H29N5O and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-[4-[4-benzyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine.

Molecular Properties

Compound Name2-[4-[4-benzyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine
PubChem CID10455876
Molecular FormulaC27H29N5O
Molecular Weight439.56 g/mol
Exact Mass439.24
IUPAC Name2-[4-[4-benzyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine
SMILESc1ccc(COCc2nnc(C3CCN(c4ccccn4)CC3)n2Cc2ccccc2)cc1
InChIInChI=1S/C27H29N5O/c1-3-9-22(10-4-1)19-32-26(21-33-20-23-11-5-2-6-12-23)29-30-27(32)24-14-17-31(18-15-24)25-13-7-8-16-28-25/h1-13,16,24H,14-15,17-21H2
InChIKeyTYLOFCRGJNQCPX-UHFFFAOYSA-N
XLogP4.82
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-benzyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine?
The IUPAC name of 2-[4-[4-benzyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine (CID 10455876) is 2-[4-[4-benzyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine.
What is the SMILES notation for 2-[4-[4-benzyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine?
The canonical SMILES for 2-[4-[4-benzyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine is c1ccc(COCc2nnc(C3CCN(c4ccccn4)CC3)n2Cc2ccccc2)cc1.
What is the InChIKey of 2-[4-[4-benzyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine?
The InChIKey is TYLOFCRGJNQCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O/c1-3-9-22(10-4-1)19-32-26(21-33-20-23-11-5-2-6-12-23)29-30-27(32)24-14-17-31(18-15-24)25-13-7-8-16-28-25/h1-13,16,24H,14-15,17-21H2.
What are the key properties of 2-[4-[4-benzyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine?
2-[4-[4-benzyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine has a molecular weight of 439.56 g/mol, XLogP of 4.82, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-benzyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine is sourced from PubChem (CID 10455876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).