Geometry & MOs

Info

ID:	86175
PubChem CID:	49882370
Reduced:	S2N5O6C26H29 (1)
Stoich.:	A2B5C6D26E29 (1)
Weight, g/mol:	454.186104
ΔH_f, kcal/mol:	-117.58
Dipole, Da:	6.63
IP(EA), eV:	-9.06(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2,6-di(propan-2-yl)phenyl]-2-[[4-methyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

Drug info:

PubChemData

Smile

CC1C(OC2=CC=CC=C2O1)C3=NN=C(N3CC=C)SCC(=O)NC4=CC=C(C=C4)S(=O)(=O)N5CCOCC5

DOS

IR

Vibrations