Geometry & MOs

Info

ID:	186360
PubChem CID:	77424608
Reduced:	SN3O4C28H29 (1)
Stoich.:	AB3C4D28E29 (1)
Weight, g/mol:	337.186238
ΔH_f, kcal/mol:	-48.26
Dipole, Da:	4.71
IP(EA), eV:	-8.3(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-(1-amino-3-oxobutyl)triazol-1-yl]-4-oxo-4-piperazin-1-ylbutanamide

Drug info:

PubChemData

Smile

CC1CCCN1S(=O)C2=CC=C(C=C2)C3=NC(=CC=C3)NC(=O)C4(CC4)C5=CC6=C(C=C5)OCCO6

DOS

IR

Vibrations