Geometry & MOs

Info

ID:	343138
PubChem CID:	127266311
Reduced:	ClO2N6C12H15 (1)
Stoich.:	AB2C6D12E15 (1)
Weight, g/mol:	318.144038
ΔH_f, kcal/mol:	-22.1
Dipole, Da:	2.76
IP(EA), eV:	-8.61(-0.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[4-[(3-amino-1H-1,2,4-triazol-5-yl)methylcarbamoylamino]phenyl]propanoate

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1OC)Cl)NC(=O)NCC2=NC(=NN2)N

DOS

IR

Vibrations