Geometry & MOs

Info

ID:	168123
PubChem CID:	74925916
Reduced:	O3N5C20H26 (1)
Stoich.:	A3B5C20D26 (1)
Weight, g/mol:	470.184858
ΔH_f, kcal/mol:	-108.1
Dipole, Da:	2.26
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.873927
Charge, e:	0

Chem-info

IUPAC name:

N-cyclopentyl-2-[[5-[2-[[3-methoxy-4-(pyrazol-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

Drug info:

PubChemData

Smile

CCN1C2=[NH+]C(=O)NC(=C2C(=O)N(C1=O)CC)C3=CC=C(C=C3)N(CC)CC

DOS

IR

Vibrations