Geometry & MOs

Info

ID:	41679
PubChem CID:	8146784
Reduced:	N3O4C23H30 (1)
Stoich.:	A3B4C23D30 (1)
Weight, g/mol:	401.167417
ΔH_f, kcal/mol:	-102.93
Dipole, Da:	5.15
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.202122
Charge, e:	0

Chem-info

IUPAC name:

2-[[benzyl(ethyl)amino]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

CC[NH+](CC1=CC=CC=C1)CN2C(=O)[C@](NC2=O)(C)CC3=CC(=C(C=C3)OC)OC

DOS

IR

Vibrations