Geometry & MOs

Info

ID:	139127
PubChem CID:	52477837
Reduced:	SO2N4C19H28 (1)
Stoich.:	AB2C4D19E28 (1)
Weight, g/mol:	362.177647
ΔH_f, kcal/mol:	-38.39
Dipole, Da:	3.18
IP(EA), eV:	-8.67(-0.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-N-methyl-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

Drug info:

PubChemData

Smile

C[C@H](C(=O)N(C)C)SC1=NN=C(N1CCC(C)C)COC2=CC=CC=C2

DOS

IR

Vibrations