Geometry & MOs

Info

ID:	252930
PubChem CID:	103114993
Reduced:	SN3O4C12H19 (1)
Stoich.:	AB3C4D12E19 (1)
Weight, g/mol:	308.067618
ΔH_f, kcal/mol:	-75.75
Dipole, Da:	7.59
IP(EA), eV:	-9.4(-1.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(3-amino-3-oxopropyl)-5-[(2-chlorophenyl)methyl]triazole-4-carboxylic acid

Drug info:

PubChemData

Smile

CCNCCS(=O)(=O)NCC1=C(C(=CC=C1)[N+](=O)[O-])C

DOS

IR

Vibrations