Geometry & MOs

Info

ID:	195171
PubChem CID:	78649803
Reduced:	ClN2O3H13C20 (1)
Stoich.:	AB2C3D13E20 (1)
Weight, g/mol:	397.05719
ΔH_f, kcal/mol:	-7.04
Dipole, Da:	3.58
IP(EA), eV:	-9.52(-1.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-amino-5-(3-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C=C(C(=N2)Cl)COC(=O)C=CC3=NC4=CC=CC=C4O3

DOS

IR

Vibrations