Geometry & MOs

Info

ID:	68210
PubChem CID:	46507971
Reduced:	FSO3N4C26H27 (1)
Stoich.:	ABC3D4E26F27 (1)
Weight, g/mol:	435.172896
ΔH_f, kcal/mol:	-72.29
Dipole, Da:	6.08
IP(EA), eV:	-8.73(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-cyclopropylbenzamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)N2C(=C(C(NC2=S)C3=CN(N=C3)CC4=CC=CC=C4)C(=O)OCCOC)C)F

DOS

IR

Vibrations