Geometry & MOs

Info

ID:

189357

PubChem CID:

77844551

Reduced:

ClSN7H28C31 (1)

Stoich.:

ABC7D28E31 (1)

Weight, g/mol:

537.150243

ΔHf, kcal/mol:

168.56

Dipole, Da:

4.52

IP(EA), eV:

 -8.89(-1.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)NC2=NC(=NC(=C2C#N)C3=CC=C(C=C3)C(C)C)SCC4=CN(N=N4)CC5=CC=CC=C5Cl

DOS

IR

Vibrations