Geometry & MOs

Info

ID:	40053
PubChem CID:	8143494
Reduced:	ClSN4C14H18 (1)
Stoich.:	ABC4D14E18 (1)
Weight, g/mol:	308.086245
ΔH_f, kcal/mol:	76.83
Dipole, Da:	4.96
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.849883
Charge, e:	0

Chem-info

IUPAC name:

4-(3-chloro-4-methylphenyl)-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)N2C=NN(C2=S)C[NH+]3CCCC3)Cl

DOS

IR

Vibrations