8-[1-[2-(hydroxymethyl)phenyl]triazol-4-yl]-N-(pyridin-3-ylmethyl)octanamide

C23H29N5O2 — CID 127036573

IUPAC8-[1-[2-(hydroxymethyl)phenyl]triazol-4-yl]-N-(pyridin-3-ylmethyl)octanamide
SMILESO=C(CCCCCCCc1cn(-c2ccccc2CO)nn1)NCc1cccnc1
InChIInChI=1S/C23H29N5O2/c29-18-20-10-6-7-12-22(20)28-17-21(26-27-28)11-4-2-1-3-5-13-23(30)25-16-19-9-8-14-24-15-19/h6-10,12,14-15,17,29H,1-5,11,13,16,18H2,(H,25,30)
InChIKeyYPPCRUBEAALQLE-UHFFFAOYSA-N
MW407.52 g/mol
LogP3.35
Rot. Bonds12

About 8-[1-[2-(hydroxymethyl)phenyl]triazol-4-yl]-N-(pyridin-3-ylmethyl)octanamide

8-[1-[2-(hydroxymethyl)phenyl]triazol-4-yl]-N-(pyridin-3-ylmethyl)octanamide (PubChem CID 127036573) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 8-[1-[2-(hydroxymethyl)phenyl]triazol-4-yl]-N-(pyridin-3-ylmethyl)octanamide.

Molecular Properties

Compound Name8-[1-[2-(hydroxymethyl)phenyl]triazol-4-yl]-N-(pyridin-3-ylmethyl)octanamide
PubChem CID127036573
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name8-[1-[2-(hydroxymethyl)phenyl]triazol-4-yl]-N-(pyridin-3-ylmethyl)octanamide
SMILESO=C(CCCCCCCc1cn(-c2ccccc2CO)nn1)NCc1cccnc1
InChIInChI=1S/C23H29N5O2/c29-18-20-10-6-7-12-22(20)28-17-21(26-27-28)11-4-2-1-3-5-13-23(30)25-16-19-9-8-14-24-15-19/h6-10,12,14-15,17,29H,1-5,11,13,16,18H2,(H,25,30)
InChIKeyYPPCRUBEAALQLE-UHFFFAOYSA-N
XLogP3.35
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 8-[1-[2-(hydroxymethyl)phenyl]triazol-4-yl]-N-(pyridin-3-ylmethyl)octanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[1-[2-(hydroxymethyl)phenyl]triazol-4-yl]-N-(pyridin-3-ylmethyl)octanamide?
The IUPAC name of 8-[1-[2-(hydroxymethyl)phenyl]triazol-4-yl]-N-(pyridin-3-ylmethyl)octanamide (CID 127036573) is 8-[1-[2-(hydroxymethyl)phenyl]triazol-4-yl]-N-(pyridin-3-ylmethyl)octanamide.
What is the SMILES notation for 8-[1-[2-(hydroxymethyl)phenyl]triazol-4-yl]-N-(pyridin-3-ylmethyl)octanamide?
The canonical SMILES for 8-[1-[2-(hydroxymethyl)phenyl]triazol-4-yl]-N-(pyridin-3-ylmethyl)octanamide is O=C(CCCCCCCc1cn(-c2ccccc2CO)nn1)NCc1cccnc1.
What is the InChIKey of 8-[1-[2-(hydroxymethyl)phenyl]triazol-4-yl]-N-(pyridin-3-ylmethyl)octanamide?
The InChIKey is YPPCRUBEAALQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c29-18-20-10-6-7-12-22(20)28-17-21(26-27-28)11-4-2-1-3-5-13-23(30)25-16-19-9-8-14-24-15-19/h6-10,12,14-15,17,29H,1-5,11,13,16,18H2,(H,25,30).
What are the key properties of 8-[1-[2-(hydroxymethyl)phenyl]triazol-4-yl]-N-(pyridin-3-ylmethyl)octanamide?
8-[1-[2-(hydroxymethyl)phenyl]triazol-4-yl]-N-(pyridin-3-ylmethyl)octanamide has a molecular weight of 407.52 g/mol, XLogP of 3.35, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[2-(hydroxymethyl)phenyl]triazol-4-yl]-N-(pyridin-3-ylmethyl)octanamide is sourced from PubChem (CID 127036573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).