Geometry & MOs

Info

ID:	137007
PubChem CID:	52136645
Reduced:	ClSO2N6C19H19 (1)
Stoich.:	ABC2D6E19F19 (1)
Weight, g/mol:	436.119671
ΔH_f, kcal/mol:	61.24
Dipole, Da:	7.47
IP(EA), eV:	-8.53(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-[[5-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(methylamino)pyrimidine-5-carboxylate

Drug info:

PubChemData

Smile

CC1=C(C(=NN1C)C2=NN=C(N2C)SCC3=NC=C(O3)C4=CC=C(C=C4)OC)Cl

DOS

IR

Vibrations