Geometry & MOs

Info

ID:	170643
PubChem CID:	75262983
Reduced:	OS2N5H15C17 (1)
Stoich.:	AB2C5D15E17 (1)
Weight, g/mol:	401.082557
ΔH_f, kcal/mol:	97.51
Dipole, Da:	5.23
IP(EA), eV:	-9.05(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[[4-(3-chloro-4-methylphenyl)-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

C1C(C2NC(=CC(=O)N2N1)CSC3=NC(=CS3)C4=CC=CC=C4)C#N

DOS

IR

Vibrations