Geometry & MOs

Info

ID:	135897
PubChem CID:	51954765
Reduced:	BrN2O2C19H23 (1)
Stoich.:	AB2C2D19E23 (1)
Weight, g/mol:	415.204196
ΔH_f, kcal/mol:	-52.94
Dipole, Da:	5.36
IP(EA), eV:	-8.29(-0.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-2-oxoazepan-3-yl]acetamide

Drug info:

PubChemData

Smile

CCCN([C@@H](C)C1=CC=CC=C1Br)C(=O)NC2=CC=CC=C2OC

DOS

IR

Vibrations