Geometry & MOs

Info

ID:	195235
PubChem CID:	78662163
Reduced:	O2N4H22C23 (1)
Stoich.:	A2B4C22D23 (1)
Weight, g/mol:	394.082365
ΔH_f, kcal/mol:	5.78
Dipole, Da:	5.33
IP(EA), eV:	-9.49(-0.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3-methyl-1H-benzimidazol-2-ylidene)-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C2(C(=O)N(C(=O)N2)CC(CCC#N)C#N)C3=CC=CC=C3)C

DOS

IR

Vibrations