Geometry & MOs

Info

ID:	139126
PubChem CID:	52477430
Reduced:	ON3C21H37 (1)
Stoich.:	AB3C21D37 (1)
Weight, g/mol:	376.193297
ΔH_f, kcal/mol:	-56.21
Dipole, Da:	2.41
IP(EA), eV:	-7.99(0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H](C(=O)NC(C)(C)C)[NH+]1CCC(CC1)C[NH+](C)CC2=CC=CC=C2

DOS

IR

Vibrations