Geometry & MOs

Info

ID:	251696
PubChem CID:	103106096
Reduced:	O2N5C14H21 (1)
Stoich.:	A2B5C14D21 (1)
Weight, g/mol:	289.142641
ΔH_f, kcal/mol:	-25.85
Dipole, Da:	2.5
IP(EA), eV:	-9.61(-0.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 1-[(3-hydroxyphenyl)methyl]-5-propyltriazole-4-carboxylate

Drug info:

PubChemData

Smile

CCCC1=C(N=NN1CC2=NC=CN2CC)C(=O)OCC

DOS

IR

Vibrations