Geometry & MOs

Info

ID:	252911
PubChem CID:	103114894
Reduced:	N3O3C15H25 (1)
Stoich.:	A3B3C15D25 (1)
Weight, g/mol:	305.119798
ΔH_f, kcal/mol:	-50.47
Dipole, Da:	8.34
IP(EA), eV:	-8.99(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(2-ethylsulfanylethyl)-5-[(3-methylphenyl)methyl]triazole-4-carboxylic acid

Drug info:

PubChemData

Smile

CCN(CC)CC(CNCC1=C(C(=CC=C1)[N+](=O)[O-])C)O

DOS

IR

Vibrations