Geometry & MOs

Info

ID:	253901
PubChem CID:	103121398
Reduced:	O4N5C12H19 (1)
Stoich.:	A4B5C12D19 (1)
Weight, g/mol:	322.029125
ΔH_f, kcal/mol:	-124.84
Dipole, Da:	6.03
IP(EA), eV:	-9.76(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(aminomethyl)-1-[(3-chloro-1-benzothiophen-2-yl)methyl]triazole-4-carboxylic acid

Drug info:

PubChemData

Smile

CC1CN(CC(O1)C)C(=O)CN2C(=C(N=N2)C(=O)O)CN

DOS

IR

Vibrations