Geometry & MOs

Info

ID:	189355
PubChem CID:	77844549
Reduced:	SN7H25C29 (1)
Stoich.:	AB7C25D29 (1)
Weight, g/mol:	523.134593
ΔH_f, kcal/mol:	188.32
Dipole, Da:	4.67
IP(EA), eV:	-8.92(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(2-chloroanilino)-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=C(C=C4)C)C#N)C5=CC=CC=C5

DOS

IR

Vibrations