Geometry & MOs

Info

ID:	86082
PubChem CID:	49881708
Reduced:	O2S2N3C21H21 (1)
Stoich.:	A2B2C3D21E21 (1)
Weight, g/mol:	474.129652
ΔH_f, kcal/mol:	39.1
Dipole, Da:	8.71
IP(EA), eV:	-8.87(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2E)-2-(3-methyl-1H-benzimidazol-2-ylidene)-3-oxo-4-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C(=O)CSC2=NN=C(N2CC=C)CSC3=CC=CC=C3

DOS

IR

Vibrations