Geometry & MOs

Info

ID:	54340
PubChem CID:	17049552
Reduced:	OSCl2N7C19H19 (1)
Stoich.:	ABC2D7E19F19 (1)
Weight, g/mol:	382.157581
ΔH_f, kcal/mol:	95.19
Dipole, Da:	6.99
IP(EA), eV:	-8.86(-1.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-N-[(E)-(4-ethoxyphenyl)methylideneamino]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine

Drug info:

PubChemData

Smile

CC(C1=CC=CC=C1)NC(=O)CSC2=NN=C(N2N)N/N=C/C3=C(C=C(C=C3)Cl)Cl

DOS

IR

Vibrations