azepan-1-yl-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone

C21H22N4O — CID 2542208

IUPACazepan-1-yl-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone
SMILESO=C(c1nc(-c2ccccc2)n(-c2ccccc2)n1)N1CCCCCC1
InChIInChI=1S/C21H22N4O/c26-21(24-15-9-1-2-10-16-24)19-22-20(17-11-5-3-6-12-17)25(23-19)18-13-7-4-8-14-18/h3-8,11-14H,1-2,9-10,15-16H2
InChIKeyLJIQJJVIEDLDCD-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.95
Rot. Bonds3

About azepan-1-yl-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone

azepan-1-yl-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone (PubChem CID 2542208) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is azepan-1-yl-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone.

Molecular Properties

Compound Nameazepan-1-yl-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone
PubChem CID2542208
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Nameazepan-1-yl-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone
SMILESO=C(c1nc(-c2ccccc2)n(-c2ccccc2)n1)N1CCCCCC1
InChIInChI=1S/C21H22N4O/c26-21(24-15-9-1-2-10-16-24)19-22-20(17-11-5-3-6-12-17)25(23-19)18-13-7-4-8-14-18/h3-8,11-14H,1-2,9-10,15-16H2
InChIKeyLJIQJJVIEDLDCD-UHFFFAOYSA-N
XLogP3.95
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze azepan-1-yl-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone 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 azepan-1-yl-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone?
The IUPAC name of azepan-1-yl-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone (CID 2542208) is azepan-1-yl-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone.
What is the SMILES notation for azepan-1-yl-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone?
The canonical SMILES for azepan-1-yl-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone is O=C(c1nc(-c2ccccc2)n(-c2ccccc2)n1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone?
The InChIKey is LJIQJJVIEDLDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c26-21(24-15-9-1-2-10-16-24)19-22-20(17-11-5-3-6-12-17)25(23-19)18-13-7-4-8-14-18/h3-8,11-14H,1-2,9-10,15-16H2.
What are the key properties of azepan-1-yl-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone?
azepan-1-yl-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone has a molecular weight of 346.43 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone is sourced from PubChem (CID 2542208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).