Geometry & MOs

Info

ID:	73726
PubChem CID:	48420099
Reduced:	O2N5C20H23 (1)
Stoich.:	A2B5C20D23 (1)
Weight, g/mol:	391.110296
ΔH_f, kcal/mol:	16.78
Dipole, Da:	7.75
IP(EA), eV:	-9.33(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(1,2,4-triazol-1-yl)ethyl (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CN2C(=C(C(=N2)C)/C=C/C(=O)OCCN3C=NC=N3)C

DOS

IR

Vibrations