Geometry & MOs

Info

ID:	32119
PubChem CID:	4266154
Reduced:	NSO2Cl3H12C22 (1)
Stoich.:	ABC2D3E12F22 (1)
Weight, g/mol:	453.147075
ΔH_f, kcal/mol:	-8.71
Dipole, Da:	3.06
IP(EA), eV:	-9.1(-1.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[[2-[[4-methyl-5-[[(3-methylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C(=O)C2=C(C=CC(=C2)Cl)NC(=O)C3=C(C4=C(S3)C=C(C=C4)Cl)Cl

DOS

IR

Vibrations