Geometry & MOs

Info

ID:	40054
PubChem CID:	8143495
Reduced:	ClSN4C14H17 (1)
Stoich.:	ABC4D14E17 (1)
Weight, g/mol:	382.170157
ΔH_f, kcal/mol:	59.12
Dipole, Da:	2.59
IP(EA), eV:	-8.4(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)N2C=NN(C2=S)CN3CCCC3)Cl

DOS

IR

Vibrations