Geometry & MOs

Info

ID:	126753
PubChem CID:	50976827
Reduced:	NO4C21H29 (1)
Stoich.:	AB4C21D29 (1)
Weight, g/mol:	254.057053
ΔH_f, kcal/mol:	-190.68
Dipole, Da:	4.0
IP(EA), eV:	-8.83(-0.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(aminomethyl)-4-(3-chloro-4-methoxyphenyl)-1H-1,2,4-triazol-5-one

Drug info:

PubChemData

Smile

CCC12CC3CC(C1)(CC(C3)(C2)O)C(=O)NCC4=CC(=C(C=C4)O)OC

DOS

IR

Vibrations