Geometry & MOs

Info

ID:	140316
PubChem CID:	52681572
Reduced:	O2S2N5C22H24 (1)
Stoich.:	A2B2C5D22E24 (1)
Weight, g/mol:	464.235831
ΔH_f, kcal/mol:	8.88
Dipole, Da:	3.38
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.784996
Charge, e:	0

Chem-info

IUPAC name:

N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide

Drug info:

PubChemData

Smile

C[C@H](C[N+]1=CNC=C1)NC(=O)[C@@H](C)SCC2=NC3=C(C(=CS3)C4=CC=CC=C4)C(=O)N2

DOS

IR

Vibrations