Geometry & MOs

Info

ID:	134115
PubChem CID:	51645174
Reduced:	ON5C25H30 (1)
Stoich.:	AB5C25D30 (1)
Weight, g/mol:	461.153991
ΔH_f, kcal/mol:	95.4
Dipole, Da:	3.62
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.989499
Charge, e:	0

Chem-info

IUPAC name:

(2S)-1-(4-chlorophenoxy)-3-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol

Drug info:

PubChemData

Smile

C1CC1C2=NN(C(=C2)NC(=O)CN3CC[NH+](CC3)CC4=CC=CC=C4)C5=CC=CC=C5

DOS

IR

Vibrations