Geometry & MOs

Info

ID:	137060
PubChem CID:	52146546
Reduced:	OSN2C9H15 (1)
Stoich.:	ABC2D9E15 (1)
Weight, g/mol:	390.108579
ΔH_f, kcal/mol:	2.64
Dipole, Da:	3.9
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.775846
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-(dimethylamino)-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrimidine-5-carboxylate

Drug info:

PubChemData

Smile

CNC(=O)C[NH+](C)CC1=CC=CS1

DOS

IR

Vibrations