Geometry & MOs

Info

ID:	252945
PubChem CID:	103115070
Reduced:	ClO2N3C15H18 (1)
Stoich.:	AB2C3D15E18 (1)
Weight, g/mol:	289.142641
ΔH_f, kcal/mol:	-40.42
Dipole, Da:	3.17
IP(EA), eV:	-9.76(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 1-(2-hydroxyethyl)-5-[(3-methylphenyl)methyl]triazole-4-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(N(N=N1)C(C)C)CC2=CC=CC=C2Cl

DOS

IR

Vibrations