Geometry & MOs

Info

ID:	309920
PubChem CID:	126567301
Reduced:	ClSO2N5C26H36 (1)
Stoich.:	ABC2D5E26F36 (1)
Weight, g/mol:	321.14887
ΔH_f, kcal/mol:	-69.0
Dipole, Da:	5.16
IP(EA), eV:	-8.66(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 1-(2-fluoro-5-methoxyphenyl)-5-(2-methylpropyl)triazole-4-carboxylate

Drug info:

PubChemData

Smile

CCC(=O)N1CCC2=C(C1)N=C(N2C3CC4CCC(C3)N4CC[C@@H](C5=CC=C(S5)Cl)NC(=O)C)C

DOS

IR

Vibrations