Geometry & MOs

Info

ID:	413918
PubChem CID:	135086869
Reduced:	ClN2O3C19H23 (1)
Stoich.:	AB2C3D19E23 (1)
Weight, g/mol:	421.136117
ΔH_f, kcal/mol:	-113.41
Dipole, Da:	2.83
IP(EA), eV:	-8.8(-0.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(5,6-diphenyl-1,2,4-triazin-3-yl)methyl]indole-1-carbothioamide

Drug info:

PubChemData

Smile

CC(C)OC1=NC=C(C=C1)N(C2=CC=CC=C2Cl)C(=O)OC(C)(C)C

DOS

IR

Vibrations