Geometry & MOs

Info

ID:	41408
PubChem CID:	8145829
Reduced:	ClSN5C17H23 (1)
Stoich.:	ABC5D17E23 (1)
Weight, g/mol:	363.128445
ΔH_f, kcal/mol:	101.12
Dipole, Da:	6.45
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.797505
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5-cyclopropyl-4-methyl-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

CN1C(=NN(C1=S)C[NH+]2CCN(CC2)C3=CC(=CC=C3)Cl)C4CC4

DOS

IR

Vibrations