Geometry & MOs

Info

ID:	139048
PubChem CID:	52464440
Reduced:	SO3N4C24H32 (1)
Stoich.:	AB3C4D24E32 (1)
Weight, g/mol:	451.240582
ΔH_f, kcal/mol:	-108.93
Dipole, Da:	10.48
IP(EA), eV:	-9.08(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-2-phenylpropyl]propanamide

Drug info:

PubChemData

Smile

CC[C@@H]1CCCCN1C(=O)C2=CC=C(C=C2)NC(=O)C[C@H]3C(=O)N=C(S3)N4CCCCC4

DOS

IR

Vibrations