Geometry & MOs

Info

ID:	423355
PubChem CID:	135119353
Reduced:	FSN7O7C36H44 (1)
Stoich.:	ABC7D7E36F44 (1)
Weight, g/mol:	299.17461
ΔH_f, kcal/mol:	-256.71
Dipole, Da:	10.14
IP(EA), eV:	-8.79(-1.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-benzyl-4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-2-one

Drug info:

PubChemData

Smile

C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N(CCN(CC(=O)N[C@H](C2=NC(=CS2)C(=O)N1)CC3=CC=CC=C3)C(=O)C4=CC(=C(C=C4)F)OC)C)C)C(C)C

DOS

IR

Vibrations