Geometry & MOs

Info

ID:	253938
PubChem CID:	103121691
Reduced:	O3N5C12H21 (1)
Stoich.:	A3B5C12D21 (1)
Weight, g/mol:	252.158626
ΔH_f, kcal/mol:	-98.09
Dipole, Da:	5.82
IP(EA), eV:	-10.07(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(aminomethyl)-1-(3-ethylcyclohexyl)triazole-4-carboxylic acid

Drug info:

PubChemData

Smile

CCCCCNC(=O)C(C)N1C(=C(N=N1)C(=O)O)CN

DOS

IR

Vibrations