Geometry & MOs

Info

ID:	161443
PubChem CID:	57391692
Reduced:	SN2O2F3C14H19 (1)
Stoich.:	AB2C2D3E14F19 (1)
Weight, g/mol:	570.273673
ΔH_f, kcal/mol:	-219.27
Dipole, Da:	4.07
IP(EA), eV:	-8.82(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-amino-5-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]-N-[(2-propan-2-ylsulfonylphenyl)methyl]-1,2,4-triazole-1-carboxamide

Drug info:

PubChemData

Smile

CN1CCC(CC1)N(C)S(=O)(=O)C2=CC=C(C=C2)C(F)(F)F

DOS

IR

Vibrations