Geometry & MOs

Info

ID:	41708
PubChem CID:	8146894
Reduced:	SN4C20H25 (1)
Stoich.:	AB4C20D25 (1)
Weight, g/mol:	352.172168
ΔH_f, kcal/mol:	102.17
Dipole, Da:	5.35
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.830552
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[NH+](CC1=CC=CC=C1)CN2C(=S)N(C(=N2)C)C3=CC=CC=C3C

DOS

IR

Vibrations