Geometry & MOs

Info

ID:	343139
PubChem CID:	127266312
Reduced:	O3N6C14H18 (1)
Stoich.:	A3B6C14D18 (1)
Weight, g/mol:	312.11463
ΔH_f, kcal/mol:	-64.2
Dipole, Da:	0.71
IP(EA), eV:	-9.03(-0.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3-[2-(2,2-difluoroethoxy)phenyl]urea

Drug info:

PubChemData

Smile

COC(=O)CCC1=CC=C(C=C1)NC(=O)NCC2=NC(=NN2)N

DOS

IR

Vibrations