Geometry & MOs

Info

ID:	312970
PubChem CID:	126610580
Reduced:	SO4N6H18C21 (1)
Stoich.:	AB4C6D18E21 (1)
Weight, g/mol:	430.107517
ΔH_f, kcal/mol:	16.83
Dipole, Da:	5.61
IP(EA), eV:	-9.1(-1.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[[5-[3-(1-methylindol-5-yl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

Drug info:

PubChemData

Smile

CC1=C(C=CC2=C1C=C(N2)C(=O)N)C3=CC(=CC(=C3)[N+](=O)[O-])C4=NC(=NN4)SCC(=O)C

DOS

IR

Vibrations