Geometry & MOs

Info

ID:	140430
PubChem CID:	52695833
Reduced:	SCl2N2O2H18C20 (1)
Stoich.:	AB2C2D2E18F20 (1)
Weight, g/mol:	425.08512
ΔH_f, kcal/mol:	-22.86
Dipole, Da:	7.06
IP(EA), eV:	-8.69(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(3-bromophenyl)-5-methyl-N-(4-pyrrolidin-1-ylphenyl)triazole-4-carboxamide

Drug info:

PubChemData

Smile

C[C@@H](C(=O)N(CC1=CC=CC=C1)C2=NC(=CS2)C3=C(C=C(C=C3)Cl)Cl)OC

DOS

IR

Vibrations