Geometry & MOs

Info

ID:	252993
PubChem CID:	103115347
Reduced:	O3N5C13H19 (1)
Stoich.:	A3B5C13D19 (1)
Weight, g/mol:	293.148789
ΔH_f, kcal/mol:	-49.56
Dipole, Da:	4.08
IP(EA), eV:	-9.55(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 1-(3-hydroxybutan-2-yl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(N(N=N1)CC(C)CO)C2=CN(N=C2)C

DOS

IR

Vibrations