Geometry & MOs

Info

ID:	252909
PubChem CID:	103114886
Reduced:	N3O3C15H23 (1)
Stoich.:	A3B3C15D23 (1)
Weight, g/mol:	273.147727
ΔH_f, kcal/mol:	-60.2
Dipole, Da:	4.06
IP(EA), eV:	-9.45(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations