Geometry & MOs

Info

ID:	40529
PubChem CID:	8144277
Reduced:	SN5C21H26 (1)
Stoich.:	AB5C21D26 (1)
Weight, g/mol:	379.183067
ΔH_f, kcal/mol:	112.17
Dipole, Da:	5.11
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.804401
Charge, e:	0

Chem-info

IUPAC name:

5-methyl-4-(2-methylphenyl)-2-[(4-phenylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

CC1=CC=CC=C1N2C(=NN(C2=S)C[NH+]3CCN(CC3)C4=CC=CC=C4)C

DOS

IR

Vibrations