Geometry & MOs

Info

ID:	86381
PubChem CID:	49884773
Reduced:	S2N5O5H25C29 (1)
Stoich.:	A2B5C5D25E29 (1)
Weight, g/mol:	520.13359
ΔH_f, kcal/mol:	-50.4
Dipole, Da:	5.97
IP(EA), eV:	-8.92(-1.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(3-chlorophenyl)-2-[[5-(3-methyl-2H-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide

Drug info:

PubChemData

Smile

CCOC(=O)C1=CC2=C(C=C1)N=C(S2)NC(=O)CSC3=NN=C(N3C4=CC=CC=C4)C5(COC6=CC=CC=C6O5)C

DOS

IR

Vibrations