Geometry & MOs

Info

ID:	40231
PubChem CID:	8143783
Reduced:	ClSN4C20H22 (1)
Stoich.:	ABC4D20E22 (1)
Weight, g/mol:	384.117546
ΔH_f, kcal/mol:	106.88
Dipole, Da:	4.75
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.821018
Charge, e:	0

Chem-info

IUPAC name:

4-benzyl-5-(4-chlorophenyl)-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

C1CC[NH+](C1)CN2C(=S)N(C(=N2)C3=CC=C(C=C3)Cl)CC4=CC=CC=C4

DOS

IR

Vibrations