Geometry & MOs

Info

ID:	20598
PubChem CID:	584768
Reduced:	SN5C21H25 (1)
Stoich.:	AB5C21D25 (1)
Weight, g/mol:	379.183067
ΔH_f, kcal/mol:	95.92
Dipole, Da:	4.5
IP(EA), eV:	-8.61(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thiol

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)N2CCN(CC2)CC3=NN=C(N3C4=CC=CC=C4)S)C

DOS

IR

Vibrations