4-[(3-(tetrahydropyran-2-yloxy)-4-bromobenzyl)(4-cyanophenyl)amino]-4H-[1,2,4]triazole

HCID 16749331
Substructure searchFind similar structures

Basic information

Standard SMILES
N#Cc1ccc(N(Cc2ccc(Br)c(OC3CCCCO3)c2)n2cnnc2)cc1
InChIKey
VEFDHHHMRFLKJP-UHFFFAOYSA-N
Molecular formula
C21H20BrN5O2
Average molar mass
454.3 g/mol
Monoisotopic mass
453.08004

Names & identifiers

Preferred name
4-[(3-(tetrahydropyran-2-yloxy)-4-bromobenzyl)(4-cyanophenyl)amino]-4H-[1,2,4]triazole
IUPAC
4-[[4-bromo-3-(oxan-2-yloxy)phenyl]methyl-(1,2,4-triazol-4-yl)amino]benzonitrile

Names & synonyms

SCHEMBL2060049VEFDHHHMRFLKJP-UHFFFAOYSA-N4-[(3-(tetrahydropyran-2-yloxy)-4-bromobenzyl)(4-cyanophenyl)amino]-4H-[1,2,4]triazole

Database identifiers

PubChem CID
16749331

Properties

Computed structural properties

XLogP
4.3
Topological polar surface area
76.2 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
6
Rotatable bonds
6
Heavy atoms
29

Related reactions

4 records
New reaction record

Linked notes

Loading…