Geometry & MOs

Info

ID:	130162
PubChem CID:	51075114
Reduced:	OSN2C7H7 (2)
Stoich.:	ABC2D7E7 (2)
Weight, g/mol:	300.169859
ΔH_f, kcal/mol:	33.62
Dipole, Da:	8.11
IP(EA), eV:	-9.6(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one

Drug info:

PubChemData

Smile

C1=CSC(=C1)S(=O)(=O)NCC2=CC=C(C=C2)CN3C=NC=N3

DOS

IR

Vibrations