Geometry & MOs

Info

ID:	64583
PubChem CID:	29203063
Reduced:	O2N3C16H19 (1)
Stoich.:	A2B3C16D19 (1)
Weight, g/mol:	393.187484
ΔH_f, kcal/mol:	-57.38
Dipole, Da:	2.44
IP(EA), eV:	-8.85(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-tert-butylphenyl)propan-1-one

Drug info:

PubChemData

Smile

C1CC(=O)N(C1)CCCNC(=O)C2=CC3=CC=CC=C3N2

DOS

IR

Vibrations