Geometry & MOs

Info

ID:	65410
PubChem CID:	29214877
Reduced:	SN3O3C17H27 (1)
Stoich.:	AB3C3D17E27 (1)
Weight, g/mol:	462.152176
ΔH_f, kcal/mol:	-93.26
Dipole, Da:	4.69
IP(EA), eV:	-8.25(-0.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N'-[2-[[4-amino-5-[(2Z)-2-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,2,2-trifluoroacetohydrazide

Drug info:

PubChemData

Smile

CCCCNC(=S)N(C)NC(=O)COC1=CC=C(C=C1)OCCC

DOS

IR

Vibrations