Geometry & MOs

Info

ID:	41395
PubChem CID:	8145806
Reduced:	ClS2N5C19H23 (1)
Stoich.:	AB2C5D19E23 (1)
Weight, g/mol:	419.100516
ΔH_f, kcal/mol:	114.29
Dipole, Da:	5.53
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.815979
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCN1C(=NN(C1=S)C[NH+]2CCN(CC2)C3=CC(=CC=C3)Cl)C4=CC=CS4

DOS

IR

Vibrations