Geometry & MOs

Info

ID:	40741
PubChem CID:	8144622
Reduced:	ClO2N3H20C23 (1)
Stoich.:	AB2C3D20E23 (1)
Weight, g/mol:	416.107375
ΔH_f, kcal/mol:	10.4
Dipole, Da:	3.36
IP(EA), eV:	-9.29(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=CC=C1N(CC(=O)N/N=C\C2=CC=C(C=C2)Cl)C(=O)C3=CC=CC=C3

DOS

IR

Vibrations