Geometry & MOs

Info

ID:	40190
PubChem CID:	8143721
Reduced:	ON2C26H36 (1)
Stoich.:	AB2C26D36 (1)
Weight, g/mol:	401.120285
ΔH_f, kcal/mol:	-47.67
Dipole, Da:	4.14
IP(EA), eV:	-8.28(-0.06)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1C)N(C(=N2)C(C)C)C3=CC(=C(C(=C3)C(C)(C)C)O)C(C)(C)C

DOS

IR

Vibrations