Geometry & MOs

Info

ID:	189351
PubChem CID:	77844287
Reduced:	ON2C19H20 (1)
Stoich.:	AB2C19D20 (1)
Weight, g/mol:	509.118943
ΔH_f, kcal/mol:	5.21
Dipole, Da:	4.33
IP(EA), eV:	-8.5(-0.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CCC(CC1)C2=C(NC3=C2C=NC=C3)C4=CC=C(C=C4)O

DOS

IR

Vibrations