Geometry & MOs

Info

ID:	40093
PubChem CID:	8143552
Reduced:	ClSN5C18H19 (1)
Stoich.:	ABC5D18E19 (1)
Weight, g/mol:	371.097145
ΔH_f, kcal/mol:	128.88
Dipole, Da:	12.99
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.794462
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations