Geometry & MOs

Info

ID:	54380
PubChem CID:	17137122
Reduced:	SCl2O2N4H18C19 (1)
Stoich.:	AB2C2D4E18F19 (1)
Weight, g/mol:	396.161997
ΔH_f, kcal/mol:	-7.41
Dipole, Da:	7.76
IP(EA), eV:	-8.79(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(2,4-dimethylphenyl)-3-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

Drug info:

PubChemData

Smile

COCC1=NN=C(N1C2=CC=CC=C2)SCCC(=O)NC3=C(C=C(C=C3)Cl)Cl

DOS

IR

Vibrations