Geometry & MOs

Info

ID:	170641
PubChem CID:	75262730
Reduced:	F2N3O4H16C17 (1)
Stoich.:	A2B3C4D16E17 (1)
Weight, g/mol:	409.16848
ΔH_f, kcal/mol:	-173.83
Dipole, Da:	5.58
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754506
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)CN2C(=O)C(C=[N+](C2=O)C3CC3)C#N)OC(F)F

DOS

IR

Vibrations