Geometry & MOs

Info

ID:	81521
PubChem CID:	49854823
Reduced:	OS2N10C24H28 (1)
Stoich.:	AB2C10D24E28 (1)
Weight, g/mol:	496.248127
ΔH_f, kcal/mol:	104.8
Dipole, Da:	5.64
IP(EA), eV:	-8.65(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCNC(=O)NC1=CC=C(C=C1)SC2=NC(=NC(=N2)N3CCN(CC3)C)NC4=NNC(=C4)C5=CC=CS5

DOS

IR

Vibrations