Geometry & MOs

Info

ID:	177999
PubChem CID:	76261752
Reduced:	F2O2N3C19H19 (1)
Stoich.:	A2B2C3D19E19 (1)
Weight, g/mol:	379.121529
ΔH_f, kcal/mol:	-139.07
Dipole, Da:	5.28
IP(EA), eV:	-9.16(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-oxo-5-[[5-(2-phenylethenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

Drug info:

PubChemData

Smile

CCC1CC(=O)NC(N1)C2=CC(=CC=C2)NC(=O)C3=C(C=C(C=C3)F)F

DOS

IR

Vibrations