Geometry & MOs

Info

ID:	195537
PubChem CID:	78697042
Reduced:	SO2N4C21H23 (1)
Stoich.:	AB2C4D21E23 (1)
Weight, g/mol:	375.149087
ΔH_f, kcal/mol:	16.73
Dipole, Da:	4.89
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.781185
Charge, e:	-1

Chem-info

IUPAC name:

3-[4-(diethylamino)-2-methoxyphenyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoate

Drug info:

PubChemData

Smile

CCCC1=NC(=NN1)SC(=CC2=C(N(C(=C2)C)C3=CC=C(C=C3)C)C)C(=O)[O-]

DOS

IR

Vibrations