Geometry & MOs

Info

ID:	85514
PubChem CID:	49876281
Reduced:	SN2O2H6C8 (2)
Stoich.:	AB2C2D6E8 (2)
Weight, g/mol:	374.060425
ΔH_f, kcal/mol:	21.56
Dipole, Da:	9.07
IP(EA), eV:	-9.4(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6Z)-6-[[[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]amino]methylidene]-2-methoxycyclohexa-2,4-dien-1-one

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)N=C(S2)SCC(=O)NN/C=C\3/C=C(C=CC3=O)[N+](=O)[O-]

DOS

IR

Vibrations