Geometry & MOs

Info

ID:	132641
PubChem CID:	51391058
Reduced:	SCl2N3O3H16C18 (1)
Stoich.:	AB2C3D3E16F18 (1)
Weight, g/mol:	452.159472
ΔH_f, kcal/mol:	-6.11
Dipole, Da:	5.87
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.959067
Charge, e:	0

Chem-info

IUPAC name:

3-[(5S,7S)-7-(difluoromethyl)-5-phenyl-1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-(2-ethylphenyl)-1H-1,2,4-triazole-5-thione

Drug info:

PubChemData

Smile

C1C[C@@H](OC1)CN2C(=NN=C2[S-])C3=CC=C(O3)COC4=C(C=C(C=C4)Cl)Cl

DOS

IR

Vibrations