Geometry & MOs

Info

ID:	41697
PubChem CID:	8146842
Reduced:	N3O4H18C20 (1)
Stoich.:	A3B4C18D20 (1)
Weight, g/mol:	368.167083
ΔH_f, kcal/mol:	-24.16
Dipole, Da:	8.14
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.894470
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[NH+](CC1=CC2=C(C=C1)OCO2)CC3=NC(=O)C4=C(N3)C5=CC=CC=C5O4

DOS

IR

Vibrations