Geometry & MOs

Info

ID:	187602
PubChem CID:	77595690
Reduced:	PF2N5O7C22H24 (1)
Stoich.:	AB2C5D7E22F24 (1)
Weight, g/mol:	333.12013
ΔH_f, kcal/mol:	-360.17
Dipole, Da:	4.18
IP(EA), eV:	-9.12(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-fluoropyrimidine

Drug info:

PubChemData

Smile

CC1(C=C(OP(=O)(O1)OCC2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)OC)O)C5=CC(=CC(=C5)F)F)C

DOS

IR

Vibrations