Geometry & MOs

Info

ID:	161396
PubChem CID:	57391532
Reduced:	O5H18C19 (1)
Stoich.:	A5B18C19 (1)
Weight, g/mol:	364.125944
ΔH_f, kcal/mol:	-170.04
Dipole, Da:	2.99
IP(EA), eV:	-8.59(-0.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-methyl-5-[[4-[[3-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]methyl]pyrimidin-4-amine

Drug info:

PubChemData

Smile

CC1(OC2=C(O1)C=C3[C@@H]4C5=C(C(=CC=C5)O)OC[C@@]4(CC3=C2)O)C

DOS

IR

Vibrations