Geometry & MOs

Info

ID:	81622
PubChem CID:	49854933
Reduced:	OSN8C19H22 (1)
Stoich.:	ABC8D19E22 (1)
Weight, g/mol:	446.163729
ΔH_f, kcal/mol:	68.94
Dipole, Da:	5.76
IP(EA), eV:	-8.63(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-ethyl-3-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-phenyl-1,3,5-triazin-2-yl]sulfanyl]phenyl]urea

Drug info:

PubChemData

Smile

CCNC(=O)NC1=CC=C(C=C1)SC2=NC(=NC(=N2)NC3=NNC(=C3)/C=C/C)C

DOS

IR

Vibrations