Geometry & MOs

Info

ID:	156654
PubChem CID:	56371554
Reduced:	S2O3N4C21H30 (1)
Stoich.:	A2B3C4D21E30 (1)
Weight, g/mol:	404.16306
ΔH_f, kcal/mol:	-103.03
Dipole, Da:	2.61
IP(EA), eV:	-8.85(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(SC2=C1CCC(C2)C)NC(=O)C(C)SC3=NN=C(N3C)C(C)C

DOS

IR

Vibrations