Geometry & MOs

Info

ID:	56535
PubChem CID:	17436156
Reduced:	SO3N6C22H22 (1)
Stoich.:	AB3C6D22E22 (1)
Weight, g/mol:	444.125612
ΔH_f, kcal/mol:	-25.11
Dipole, Da:	2.02
IP(EA), eV:	-9.14(-1.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-[2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]benzamide

Drug info:

PubChemData

Smile

C1CCC2(CC1)C(=O)NC(=O)CN2C(=O)CSC3=NC=NC4=C3C=NN4C5=CC=CC=C5

DOS

IR

Vibrations