3-[2-(pyridin-3-ylmethoxy)phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile

C22H21N5O — CID 75890418

IUPAC3-[2-(pyridin-3-ylmethoxy)phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
SMILESN#CC(=Cc1ccccc1OCc1cccnc1)c1nnc2n1CCCCC2
InChIInChI=1S/C22H21N5O/c23-14-19(22-26-25-21-10-2-1-5-12-27(21)22)13-18-8-3-4-9-20(18)28-16-17-7-6-11-24-15-17/h3-4,6-9,11,13,15H,1-2,5,10,12,16H2
InChIKeyOKILLHFPERBUBD-UHFFFAOYSA-N
MW371.44 g/mol
LogP4.04
Rot. Bonds5

About 3-[2-(pyridin-3-ylmethoxy)phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile

3-[2-(pyridin-3-ylmethoxy)phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile (PubChem CID 75890418) has the molecular formula C22H21N5O and a molecular weight of 371.44 g/mol. Its IUPAC name is 3-[2-(pyridin-3-ylmethoxy)phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[2-(pyridin-3-ylmethoxy)phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
PubChem CID75890418
Molecular FormulaC22H21N5O
Molecular Weight371.44 g/mol
Exact Mass371.17
IUPAC Name3-[2-(pyridin-3-ylmethoxy)phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
SMILESN#CC(=Cc1ccccc1OCc1cccnc1)c1nnc2n1CCCCC2
InChIInChI=1S/C22H21N5O/c23-14-19(22-26-25-21-10-2-1-5-12-27(21)22)13-18-8-3-4-9-20(18)28-16-17-7-6-11-24-15-17/h3-4,6-9,11,13,15H,1-2,5,10,12,16H2
InChIKeyOKILLHFPERBUBD-UHFFFAOYSA-N
XLogP4.04
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-(pyridin-3-ylmethoxy)phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile 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 3-[2-(pyridin-3-ylmethoxy)phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile?
The IUPAC name of 3-[2-(pyridin-3-ylmethoxy)phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile (CID 75890418) is 3-[2-(pyridin-3-ylmethoxy)phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[2-(pyridin-3-ylmethoxy)phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile?
The canonical SMILES for 3-[2-(pyridin-3-ylmethoxy)phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile is N#CC(=Cc1ccccc1OCc1cccnc1)c1nnc2n1CCCCC2.
What is the InChIKey of 3-[2-(pyridin-3-ylmethoxy)phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile?
The InChIKey is OKILLHFPERBUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O/c23-14-19(22-26-25-21-10-2-1-5-12-27(21)22)13-18-8-3-4-9-20(18)28-16-17-7-6-11-24-15-17/h3-4,6-9,11,13,15H,1-2,5,10,12,16H2.
What are the key properties of 3-[2-(pyridin-3-ylmethoxy)phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile?
3-[2-(pyridin-3-ylmethoxy)phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile has a molecular weight of 371.44 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(pyridin-3-ylmethoxy)phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile is sourced from PubChem (CID 75890418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).