Geometry & MOs

Info

ID:	189354
PubChem CID:	77844548
Reduced:	FSN7H22C28 (1)
Stoich.:	ABC7D22E28 (1)
Weight, g/mol:	503.189215
ΔH_f, kcal/mol:	153.46
Dipole, Da:	7.14
IP(EA), eV:	-9.15(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(4-methylanilino)-2-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CN2C=C(N=N2)CSC3=NC(=C(C(=N3)NC4=CC=CC=C4F)C#N)C5=CC=CC=C5

DOS

IR

Vibrations