Geometry & MOs

Info

ID:	307857
PubChem CID:	125310005
Reduced:	ClN2O2C20H23 (1)
Stoich.:	AB2C2D20E23 (1)
Weight, g/mol:	416.037771
ΔH_f, kcal/mol:	-4.34
Dipole, Da:	4.18
IP(EA), eV:	-8.86(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(5R)-4-[(Z)-(3,4-dichlorophenyl)methylideneamino]-3-(5-phenyl-4H-pyrazol-3-yl)-1,5-dihydro-1,2,4-triazole-5-thiol

Drug info:

PubChemData

Smile

CCOC1=C(C=C(C=C1Cl)CNCCC2=C3C=CC=CC3=NC2)OC

DOS

IR

Vibrations