Geometry & MOs

Info

ID:	312969
PubChem CID:	126610572
Reduced:	SO3N6H18C21 (1)
Stoich.:	AB3C6D18E21 (1)
Weight, g/mol:	450.111024
ΔH_f, kcal/mol:	91.86
Dipole, Da:	4.29
IP(EA), eV:	-8.99(-1.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-methyl-5-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-1H-indole-2-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1[N+](=O)[O-])C2=NC(=NN2)SCC(=O)C)C3=CC=C(C=C3)C4=CC=NN4

DOS

IR

Vibrations