Geometry & MOs

Info

ID:	40282
PubChem CID:	8143869
Reduced:	SO2N3C20H23 (1)
Stoich.:	AB2C3D20E23 (1)
Weight, g/mol:	401.120285
ΔH_f, kcal/mol:	-33.4
Dipole, Da:	4.67
IP(EA), eV:	-8.51(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CC[C@@H]2[C@@H](C1)CCCN2CC3=NC4=C(C(=CS4)C5=CC=CO5)C(=O)N3

DOS

IR

Vibrations