Geometry & MOs

Info

ID:	49984
PubChem CID:	11538597
Reduced:	SN2O3C22H28 (1)
Stoich.:	AB2C3D22E28 (1)
Weight, g/mol:	401.059896
ΔH_f, kcal/mol:	-89.12
Dipole, Da:	2.26
IP(EA), eV:	-8.46(0.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[1-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]benzoic acid

Drug info:

PubChemData

Smile

CS(=O)(=O)NC1=CC=CC(=C1)COC2=CC=C(C=C2)[C@H]3CC[C@@H]4N3CCCC4

DOS

IR

Vibrations