Geometry & MOs

Info

ID:	56542
PubChem CID:	17436191
Reduced:	SN3O3C16H21 (1)
Stoich.:	AB3C3D16E21 (1)
Weight, g/mol:	373.193632
ΔH_f, kcal/mol:	-118.47
Dipole, Da:	7.15
IP(EA), eV:	-8.66(-0.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-ethylpiperazin-1-yl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)NC(=O)CN2C(=O)C(NC2=O)CCSC)C

DOS

IR

Vibrations