Geometry & MOs

Info

ID:	73773
PubChem CID:	48420394
Reduced:	ON3C7H8 (2)
Stoich.:	AB3C7D8 (2)
Weight, g/mol:	317.148789
ΔH_f, kcal/mol:	18.66
Dipole, Da:	4.68
IP(EA), eV:	-9.41(-1.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(1,2,4-triazol-1-yl)ethyl 4-(propan-2-ylcarbamoylamino)benzoate

Drug info:

PubChemData

Smile

CC1=C(C=C2C(=NN(C2=N1)C)C)C(=O)OCCN3C=NC=N3

DOS

IR

Vibrations