Geometry & MOs

Info

ID:

189356

PubChem CID:

77844550

Reduced:

ClSN7H22C28 (1)

Stoich.:

ABC7D22E28 (1)

Weight, g/mol:

565.181543

ΔHf, kcal/mol:

189.42

Dipole, Da:

6.99

IP(EA), eV:

 -9.14(-1.2)

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-propan-2-ylphenyl)pyrimidine-5-carbonitrile

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CN2C=C(N=N2)CSC3=NC(=C(C(=N3)NC4=CC=CC=C4Cl)C#N)C5=CC=CC=C5

DOS

IR

Vibrations